https://feig.bch.msu.edu/mmtsb/mwiki-mmtsb/index.php?action=history&feed=atom&title=mdCHARMM.pl 2026-07-06T19:17:56Z Revision history for this page on the wiki MediaWiki 1.34.2 https://feig.bch.msu.edu/mmtsb/mwiki-mmtsb/index.php?title=mdCHARMM.pl&diff=114668&oldid=prev 2016-09-16T11:09:20Z

<p></p> <table class="diff diff-contentalign-left" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">←Older revision</td> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 11:09, 16 September 2016</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l44" >Line 44:</td> <td colspan="2" class="diff-lineno">Line 44:</td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -l [ca|cb|cab|heavy] force self|refpdb [chain|segment&amp;#58;]min&amp;#58;max[_force][=...] : a restraint is applied to all specified atoms that are not given in the residue range</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -l [ca|cb|cab|heavy] force self|refpdb [chain|segment&amp;#58;]min&amp;#58;max[_force][=...] : a restraint is applied to all specified atoms that are not given in the residue range</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -cons [ca|cb|cab|heavy] self|refpdb [chain|segment&amp;#58;]min&amp;#58;max[_force][=...] : a harmonic restraint is applied to all specified atoms given in the residue range</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -cons [ca|cb|cab|heavy] self|refpdb [chain|segment&amp;#58;]min&amp;#58;max[_force][=...] : a harmonic restraint is applied to all specified atoms given in the residue range</div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>; -hmcm chainFile min&amp;#58;max[_force][=...] : a harmonic center of mass restraint is applied to all specified atoms given in the residue range</div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>; -hmcm chainFile <ins class="diffchange diffchange-inline">[chain|segment&amp;#58;]</ins>min&amp;#58;max[_force][=...] : a harmonic center of mass restraint is applied to all specified atoms given in the residue range</div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>; -rmsd [ca|cb|cab|heavy] refpdb refval min&amp;#58;max[_force][=...] : a rmsd-based restraint, calculated with respect to a reference structure, is applied to all specified atoms given in the residue range  </div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>; -rmsd [ca|cb|cab|heavy] refpdb refval <ins class="diffchange diffchange-inline">[chain|segment&amp;#58;]</ins>min&amp;#58;max[_force][=...] : a rmsd-based restraint, calculated with respect to a reference structure, is applied to all specified atoms given in the residue range  </div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -custom file[&amp;#58;file] : reads in additional CHARMM commands via a custom file</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -custom file[&amp;#58;file] : reads in additional CHARMM commands via a custom file</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -comp PDBfile : loads a reference PDB file into the comparison coordinate set</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -comp PDBfile : loads a reference PDB file into the comparison coordinate set</div></td></tr> </table>

Maciej https://feig.bch.msu.edu/mmtsb/mwiki-mmtsb/index.php?title=mdCHARMM.pl&diff=114667&oldid=prev 2016-09-16T11:08:14Z

<p></p> <table class="diff diff-contentalign-left" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">←Older revision</td> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 11:08, 16 September 2016</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l42" >Line 42:</td> <td colspan="2" class="diff-lineno">Line 42:</td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -psf PSFfile CRDfile : uses specified protein structure file (PSF) and coordinate file (CRD)</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -psf PSFfile CRDfile : uses specified protein structure file (PSF) and coordinate file (CRD)</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -mol2 MOL2file : uses specified mol2 file to setup topology</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -mol2 MOL2file : uses specified mol2 file to setup topology</div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>; -l [ca|cb|cab|heavy] force self|refpdb [chain]min&amp;#58;max[=...] : a restraint is applied to all specified atoms that are not given in the residue range</div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>; -l [ca|cb|cab|heavy] force self|refpdb [chain<ins class="diffchange diffchange-inline">|segment&amp;#58;</ins>]min&amp;#58;max<ins class="diffchange diffchange-inline">[_force]</ins>[=...] : a restraint is applied to all specified atoms that are not given in the residue range</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -cons [ca|cb|cab|heavy] self|refpdb [chain|segment&amp;#58;]min&amp;#58;max[_force][=...] : a harmonic restraint is applied to all specified atoms given in the residue range</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -cons [ca|cb|cab|heavy] self|refpdb [chain|segment&amp;#58;]min&amp;#58;max[_force][=...] : a harmonic restraint is applied to all specified atoms given in the residue range</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -hmcm chainFile min&amp;#58;max[_force][=...] : a harmonic center of mass restraint is applied to all specified atoms given in the residue range</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -hmcm chainFile min&amp;#58;max[_force][=...] : a harmonic center of mass restraint is applied to all specified atoms given in the residue range</div></td></tr> </table>

Maciej https://feig.bch.msu.edu/mmtsb/mwiki-mmtsb/index.php?title=mdCHARMM.pl&diff=114666&oldid=prev 2016-09-16T10:49:52Z

<p></p> <table class="diff diff-contentalign-left" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">←Older revision</td> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 10:49, 16 September 2016</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l63" >Line 63:</td> <td colspan="2" class="diff-lineno">Line 63:</td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>&lt;mmtsbToolExample cmd=&quot;mdCHARMM.pl&quot; set=&quot;/apps/mmtsb/bench/mdCHARMM.pl-test/test6&quot;&gt;&lt;/mmtsbToolExample&gt;</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>&lt;mmtsbToolExample cmd=&quot;mdCHARMM.pl&quot; set=&quot;/apps/mmtsb/bench/mdCHARMM.pl-test/test6&quot;&gt;&lt;/mmtsbToolExample&gt;</div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"></del></div></td><td colspan="2"> </td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">&lt;mmtsbToolExample cmd=&quot;mdCHARMM.pl&quot; set=&quot;/apps/mmtsb/bench/mdCHARMM.pl-test/test7&quot;&gt;&lt;/mmtsbToolExample&gt;</del></div></td><td colspan="2"> </td></tr> </table>

Maciej https://feig.bch.msu.edu/mmtsb/mwiki-mmtsb/index.php?title=mdCHARMM.pl&diff=114665&oldid=prev 2016-09-16T10:47:49Z

<p></p> <table class="diff diff-contentalign-left" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">←Older revision</td> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 10:47, 16 September 2016</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l63" >Line 63:</td> <td colspan="2" class="diff-lineno">Line 63:</td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>&lt;mmtsbToolExample cmd=&quot;mdCHARMM.pl&quot; set=&quot;/apps/mmtsb/bench/mdCHARMM.pl-test/test6&quot;&gt;&lt;/mmtsbToolExample&gt;</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>&lt;mmtsbToolExample cmd=&quot;mdCHARMM.pl&quot; set=&quot;/apps/mmtsb/bench/mdCHARMM.pl-test/test6&quot;&gt;&lt;/mmtsbToolExample&gt;</div></td></tr> <tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"></ins></div></td></tr> <tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">&lt;mmtsbToolExample cmd=&quot;mdCHARMM.pl&quot; set=&quot;/apps/mmtsb/bench/mdCHARMM.pl-test/test7&quot;&gt;&lt;/mmtsbToolExample&gt;</ins></div></td></tr> </table>

Maciej https://feig.bch.msu.edu/mmtsb/mwiki-mmtsb/index.php?title=mdCHARMM.pl&diff=114664&oldid=prev 2016-09-14T11:58:55Z

<p></p> <table class="diff diff-contentalign-left" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">←Older revision</td> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 11:58, 14 September 2016</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l43" >Line 43:</td> <td colspan="2" class="diff-lineno">Line 43:</td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -mol2 MOL2file : uses specified mol2 file to setup topology</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -mol2 MOL2file : uses specified mol2 file to setup topology</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -l [ca|cb|cab|heavy] force self|refpdb [chain]min&amp;#58;max[=...] : a restraint is applied to all specified atoms that are not given in the residue range</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -l [ca|cb|cab|heavy] force self|refpdb [chain]min&amp;#58;max[=...] : a restraint is applied to all specified atoms that are not given in the residue range</div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>; -cons [ca|cb|cab|heavy] self|refpdb [chain]min&amp;#58;max[_force][=...] : a harmonic restraint is applied to all specified atoms given in the residue range</div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>; -cons [ca|cb|cab|heavy] self|refpdb [chain<ins class="diffchange diffchange-inline">|segment&amp;#58;</ins>]min&amp;#58;max[_force][=...] : a harmonic restraint is applied to all specified atoms given in the residue range</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -hmcm chainFile min&amp;#58;max[_force][=...] : a harmonic center of mass restraint is applied to all specified atoms given in the residue range</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -hmcm chainFile min&amp;#58;max[_force][=...] : a harmonic center of mass restraint is applied to all specified atoms given in the residue range</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -rmsd [ca|cb|cab|heavy] refpdb refval min&amp;#58;max[_force][=...] : a rmsd-based restraint, calculated with respect to a reference structure, is applied to all specified atoms given in the residue range  </div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -rmsd [ca|cb|cab|heavy] refpdb refval min&amp;#58;max[_force][=...] : a rmsd-based restraint, calculated with respect to a reference structure, is applied to all specified atoms given in the residue range  </div></td></tr> </table>

Feig https://feig.bch.msu.edu/mmtsb/mwiki-mmtsb/index.php?title=mdCHARMM.pl&diff=114663&oldid=prev 2016-09-14T11:53:59Z

<p></p> <table class="diff diff-contentalign-left" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">←Older revision</td> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 11:53, 14 September 2016</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l42" >Line 42:</td> <td colspan="2" class="diff-lineno">Line 42:</td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -psf PSFfile CRDfile : uses specified protein structure file (PSF) and coordinate file (CRD)</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -psf PSFfile CRDfile : uses specified protein structure file (PSF) and coordinate file (CRD)</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -mol2 MOL2file : uses specified mol2 file to setup topology</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -mol2 MOL2file : uses specified mol2 file to setup topology</div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>; -l [ca|cb|cab|heavy] force self|refpdb min&amp;#58;max[=...] : a restraint is applied to all specified atoms that are not given in the residue range</div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>; -l [ca|cb|cab|heavy] force self|refpdb <ins class="diffchange diffchange-inline">[chain]</ins>min&amp;#58;max[=...] : a restraint is applied to all specified atoms that are not given in the residue range</div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>; -cons [ca|cb|cab|heavy] self|refpdb [<del class="diffchange diffchange-inline">segment&amp;#58;</del>]min&amp;#58;max[_force][=...] : a harmonic restraint is applied to all specified atoms given in the residue range</div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>; -cons [ca|cb|cab|heavy] self|refpdb [<ins class="diffchange diffchange-inline">chain</ins>]min&amp;#58;max[_force][=...] : a harmonic restraint is applied to all specified atoms given in the residue range</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -hmcm chainFile min&amp;#58;max[_force][=...] : a harmonic center of mass restraint is applied to all specified atoms given in the residue range</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -hmcm chainFile min&amp;#58;max[_force][=...] : a harmonic center of mass restraint is applied to all specified atoms given in the residue range</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -rmsd [ca|cb|cab|heavy] refpdb refval min&amp;#58;max[_force][=...] : a rmsd-based restraint, calculated with respect to a reference structure, is applied to all specified atoms given in the residue range  </div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -rmsd [ca|cb|cab|heavy] refpdb refval min&amp;#58;max[_force][=...] : a rmsd-based restraint, calculated with respect to a reference structure, is applied to all specified atoms given in the residue range  </div></td></tr> </table>

Feig https://feig.bch.msu.edu/mmtsb/mwiki-mmtsb/index.php?title=mdCHARMM.pl&diff=114662&oldid=prev 2016-09-14T11:51:37Z

<p></p> <table class="diff diff-contentalign-left" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">←Older revision</td> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 11:51, 14 September 2016</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l43" >Line 43:</td> <td colspan="2" class="diff-lineno">Line 43:</td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -mol2 MOL2file : uses specified mol2 file to setup topology</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -mol2 MOL2file : uses specified mol2 file to setup topology</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -l [ca|cb|cab|heavy] force self|refpdb min&amp;#58;max[=...] : a restraint is applied to all specified atoms that are not given in the residue range</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -l [ca|cb|cab|heavy] force self|refpdb min&amp;#58;max[=...] : a restraint is applied to all specified atoms that are not given in the residue range</div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>; -cons [ca|cb|cab|heavy] self|refpdb [segment<del class="diffchange diffchange-inline">:</del>]min&amp;#58;max[_force][=...] : a harmonic restraint is applied to all specified atoms given in the residue range</div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>; -cons [ca|cb|cab|heavy] self|refpdb [segment<ins class="diffchange diffchange-inline">&amp;#58;</ins>]min&amp;#58;max[_force][=...] : a harmonic restraint is applied to all specified atoms given in the residue range</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -hmcm chainFile min&amp;#58;max[_force][=...] : a harmonic center of mass restraint is applied to all specified atoms given in the residue range</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -hmcm chainFile min&amp;#58;max[_force][=...] : a harmonic center of mass restraint is applied to all specified atoms given in the residue range</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -rmsd [ca|cb|cab|heavy] refpdb refval min&amp;#58;max[_force][=...] : a rmsd-based restraint, calculated with respect to a reference structure, is applied to all specified atoms given in the residue range  </div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -rmsd [ca|cb|cab|heavy] refpdb refval min&amp;#58;max[_force][=...] : a rmsd-based restraint, calculated with respect to a reference structure, is applied to all specified atoms given in the residue range  </div></td></tr> </table>

Feig https://feig.bch.msu.edu/mmtsb/mwiki-mmtsb/index.php?title=mdCHARMM.pl&diff=114661&oldid=prev 2016-09-14T11:50:34Z

<p></p> <table class="diff diff-contentalign-left" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">←Older revision</td> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 11:50, 14 September 2016</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l43" >Line 43:</td> <td colspan="2" class="diff-lineno">Line 43:</td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -mol2 MOL2file : uses specified mol2 file to setup topology</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -mol2 MOL2file : uses specified mol2 file to setup topology</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -l [ca|cb|cab|heavy] force self|refpdb min&amp;#58;max[=...] : a restraint is applied to all specified atoms that are not given in the residue range</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -l [ca|cb|cab|heavy] force self|refpdb min&amp;#58;max[=...] : a restraint is applied to all specified atoms that are not given in the residue range</div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>; -cons [ca|cb|cab|heavy] self|refpdb min&amp;#58;max[_force][=...] : a harmonic restraint is applied to all specified atoms given in the residue range</div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>; -cons [ca|cb|cab|heavy] self|refpdb <ins class="diffchange diffchange-inline">[segment:]</ins>min&amp;#58;max[_force][=...] : a harmonic restraint is applied to all specified atoms given in the residue range</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -hmcm chainFile min&amp;#58;max[_force][=...] : a harmonic center of mass restraint is applied to all specified atoms given in the residue range</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -hmcm chainFile min&amp;#58;max[_force][=...] : a harmonic center of mass restraint is applied to all specified atoms given in the residue range</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -rmsd [ca|cb|cab|heavy] refpdb refval min&amp;#58;max[_force][=...] : a rmsd-based restraint, calculated with respect to a reference structure, is applied to all specified atoms given in the residue range  </div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -rmsd [ca|cb|cab|heavy] refpdb refval min&amp;#58;max[_force][=...] : a rmsd-based restraint, calculated with respect to a reference structure, is applied to all specified atoms given in the residue range  </div></td></tr> </table>

Feig https://feig.bch.msu.edu/mmtsb/mwiki-mmtsb/index.php?title=mdCHARMM.pl&diff=114660&oldid=prev 2016-09-14T11:45:37Z

<p></p> <table class="diff diff-contentalign-left" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">←Older revision</td> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 11:45, 14 September 2016</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l61" >Line 61:</td> <td colspan="2" class="diff-lineno">Line 61:</td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>&lt;mmtsbToolExample cmd=&quot;mdCHARMM.pl&quot; set=&quot;/apps/mmtsb/bench/mdCHARMM.pl-test/test5&quot;&gt;&lt;/mmtsbToolExample&gt;</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>&lt;mmtsbToolExample cmd=&quot;mdCHARMM.pl&quot; set=&quot;/apps/mmtsb/bench/mdCHARMM.pl-test/test5&quot;&gt;&lt;/mmtsbToolExample&gt;</div></td></tr> <tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"></ins></div></td></tr> <tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">&lt;mmtsbToolExample cmd=&quot;mdCHARMM.pl&quot; set=&quot;/apps/mmtsb/bench/mdCHARMM.pl-test/test6&quot;&gt;&lt;/mmtsbToolExample&gt;</ins></div></td></tr> </table>

Feig https://feig.bch.msu.edu/mmtsb/mwiki-mmtsb/index.php?title=mdCHARMM.pl&diff=114596&oldid=prev 2009-07-31T03:07:47Z

<p><span dir="auto"><span class="autocomment">Options</span></span></p> <table class="diff diff-contentalign-left" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">←Older revision</td> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 03:07, 31 July 2009</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l30" >Line 30:</td> <td colspan="2" class="diff-lineno">Line 30:</td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -help : usage information</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -help : usage information</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -restart filename : uses the specified CHARMM restart file  </div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -restart filename : uses the specified CHARMM restart file  </div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>; -enerout file :  </div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>; -enerout file : <ins class="diffchange diffchange-inline">generates CHARMM output file with energies</ins></div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -trajout file : generates a CHARMM trajectory file</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -trajout file : generates a CHARMM trajectory file</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -restout file : generates a CHARMM restart file</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -restout file : generates a CHARMM restart file</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -final pdb : generates a PDB file of the last structure before exiting CHARMM</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -final pdb : generates a PDB file of the last structure before exiting CHARMM</div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>; -crdout file :  </div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>; -crdout file : <ins class="diffchange diffchange-inline">writes final conformation in CRD format</ins></div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -elog file : generates an energy log file</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -elog file : generates an energy log file</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -log file : generates CHARMM log file</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -log file : generates CHARMM log file</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -cmd file : generates CHARMM input file</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -cmd file : generates CHARMM input file</div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>; -stdout tag :</div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>; -stdout tag : <ins class="diffchange diffchange-inline">generates standard output files</ins></div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -par CHARMMparams : specifies CHARMM parameters (see [[CHARMM_Parameters]])</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -par CHARMMparams : specifies CHARMM parameters (see [[CHARMM_Parameters]])</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -psf PSFfile CRDfile : uses specified protein structure file (PSF) and coordinate file (CRD)</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -psf PSFfile CRDfile : uses specified protein structure file (PSF) and coordinate file (CRD)</div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>; -mol2 MOL2file : uses specified mol2 file</div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>; -mol2 MOL2file : uses specified mol2 file <ins class="diffchange diffchange-inline">to setup topology</ins></div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -l [ca|cb|cab|heavy] force self|refpdb min&amp;#58;max[=...] : a restraint is applied to all specified atoms that are not given in the residue range</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -l [ca|cb|cab|heavy] force self|refpdb min&amp;#58;max[=...] : a restraint is applied to all specified atoms that are not given in the residue range</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -cons [ca|cb|cab|heavy] self|refpdb min&amp;#58;max[_force][=...] : a harmonic restraint is applied to all specified atoms given in the residue range</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>; -cons [ca|cb|cab|heavy] self|refpdb min&amp;#58;max[_force][=...] : a harmonic restraint is applied to all specified atoms given in the residue range</div></td></tr> </table>

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