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Difference between revisions of "mdCHARMM.pl"
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; -psf PSFfile CRDfile : uses specified protein structure file (PSF) and coordinate file (CRD) | ; -psf PSFfile CRDfile : uses specified protein structure file (PSF) and coordinate file (CRD) | ||
; -mol2 MOL2file : uses specified mol2 file | ; -mol2 MOL2file : uses specified mol2 file | ||
− | ; -l [ca|cb|cab|heavy] force self|refpdb min | + | ; -l [ca|cb|cab|heavy] force self|refpdb min:max[=...] : a restraint is applied to all specified atoms that are not given in the residue range |
− | ; -cons [ca|cb|cab|heavy] self|refpdb min | + | ; -cons [ca|cb|cab|heavy] self|refpdb min:max[_force][=...] : a harmonic restraint is applied to all specified atoms given in the residue range |
− | ; -hmcm chainFile min | + | ; -hmcm chainFile min:max[_force][=...] : a harmonic center of mass restraint is applied to all specified atoms given in the residue range |
− | ; -rmsd [ca|cb|cab|heavy] refpdb refval min | + | ; -rmsd [ca|cb|cab|heavy] refpdb refval min:max[_force][=...] : a rmsd-based restraint, calculated with respect to a reference structure, is applied to all specified atoms given in the residue range |
− | ; -custom file[ | + | ; -custom file[:file] : reads in additional CHARMM commands via a custom file |
; -comp PDBfile : loads a reference PDB file into the comparison coordinate set | ; -comp PDBfile : loads a reference PDB file into the comparison coordinate set | ||
− | ; - | + | ; -charmmexec charmmexec : uses the specified CHARMM executable |
== Examples == | == Examples == |
Revision as of 04:53, 29 July 2009
Usage
usage: mdCHARMM.pl [options] PDBfile options: [-restart filename] [-enerout file] [-trajout file] [-restout file] [-final pdb] [-crdout file] [-nochain] [-elog file] [-log file] [-cmd file] [-stdout tag] [-par CHARMMparams] [-psf PSFfile CRDfile] [-mol2 MOL2file] [-boxsizefromrestart file] [-l [ca|cb|cab|cabp|heavy] force refpdb|self min:max[=...]] [-cons [ca|cb|cab|cabp|heavy] refpdb|self min:max[_force][=...]] [-rmsd [ca|cb|cab|cabp|heavy] refpdb refval min:max[_force][=...]] [-hmcm chainFile min:max[_force][=...]] [-custom file] [-comp PDBfile] [-charmmexec charmmexec]
Description
This script allows running molecular dynamics simulations with CHARMM.
It is intended primarily for running protein simulations with implicit solvent
in the NVT ensemble.
Particle Mesh Ewald electrostatics, Langevin dynamics, periodic boundaries,
NPT ensembles and other more advanced simulation features are not supported at this
point but may be added in the future.
Simulation parameters are set with -par. A list of available parameters is
given here.
Various restraints can be set with -l, -cons, and -hmcm
as in minCHARMM.pl
The remaining options are used to set input and output files. With -stdout
a common tag may be given to generate the standard set of output files.
To set file names individual files the options -enerout, -trajout,
-restout, -final, -elog, -log, -cmd are available
for the trajectory output file, the restart output file, a PDB file with the
final conformation, an energy log file, a CHARMM log file, and commands sent to CHARMM,
respectively.
The option -restart is available to restart a simulation from a
previously written restart file.
Options
- -help
- usage information
- -restart filename
- uses the specified CHARMM restart file
- -enerout file
- -trajout file
- generates a CHARMM trajectory file
- -restout file
- generates a CHARMM restart file
- -final pdb
- generates a PDB file of the last structure before exiting CHARMM
- -crdout file
- -elog file
- generates an energy log file
- -log file
- generates CHARMM log file
- -cmd file
- generates CHARMM input file
- -stdout tag
- -par CHARMMparams
- specifies CHARMM parameters (see CHARMM_Parameters)
- -psf PSFfile CRDfile
- uses specified protein structure file (PSF) and coordinate file (CRD)
- -mol2 MOL2file
- uses specified mol2 file
- -l [ca|cb|cab|heavy] force self|refpdb min:max[=...]
- a restraint is applied to all specified atoms that are not given in the residue range
- -cons [ca|cb|cab|heavy] self|refpdb min:max[_force][=...]
- a harmonic restraint is applied to all specified atoms given in the residue range
- -hmcm chainFile min:max[_force][=...]
- a harmonic center of mass restraint is applied to all specified atoms given in the residue range
- -rmsd [ca|cb|cab|heavy] refpdb refval min:max[_force][=...]
- a rmsd-based restraint, calculated with respect to a reference structure, is applied to all specified atoms given in the residue range
- -custom file[:file]
- reads in additional CHARMM commands via a custom file
- -comp PDBfile
- loads a reference PDB file into the comparison coordinate set
- -charmmexec charmmexec
- uses the specified CHARMM executable
Examples
mdCHARMM.pl -stdout 1vii.md -par dynsteps=1000 1vii.exp.min.pdb
runs 1000 steps of molecular dynamics simulation in vacuum starting from
the given input file. Default output files are generated with the tag
1vii.md.
mdCHARMM.pl -par dynsteps=500,dyntemp=320,gb -restout restart 1vii.exp.min.pdb
runs 500 steps molecular dynamics simulation at 320K using GB implicit solvent.
Only a restart file is written out.
mdCHARMM.pl -par dynsteps=500,dyntemp=320,gb -cons ca self 1:36_5.0 -restart restart -final - 1vii.exp.min.pdb
restarts a previous simulation and continues for another 500 steps at 320K.
C-alpha coordinates are restrained to the initial position for all residues
with a force constant of 5 kcal/mol. The final conformation is
written to standard output.
ATOM 1 N MET 1 2.565 -10.145 -2.776 1.00 0.00 PRO0 ATOM 2 HT1 MET 1 1.861 -10.969 -3.352 1.00 0.00 PRO0 ATOM 3 HT2 MET 1 2.432 -10.770 -1.924 1.00 0.00 PRO0 ATOM 4 HT3 MET 1 3.582 -9.705 -3.267 1.00 0.00 PRO0 ATOM 5 CA MET 1 1.854 -8.970 -2.301 1.00 0.00 PRO0 ATOM 6 HA MET 1 2.587 -8.278 -1.873 1.00 0.00 PRO0 ATOM 7 CB MET 1 1.173 -8.309 -3.533 1.00 0.00 PRO0 ATOM 8 HB1 MET 1 0.642 -7.381 -3.134 1.00 0.00 PRO0 ATOM 9 HB2 MET 1 0.404 -8.936 -4.008 1.00 0.00 PRO0 ATOM 10 CG MET 1 2.260 -7.770 -4.536 1.00 0.00 PRO0 ...