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Difference between revisions of "Replica Exchange Condition File Examples"
From MMTSB
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===Dihedral Restraint=== | ===Dihedral Restraint=== | ||
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<pre> | <pre> | ||
bias dihe | bias dihe | ||
| − | 300 force=100,target=10,sel1=N01E:11.base,sel2=N01F:20.sugar,sel3=N01F:21.sugar,sel4=N01F:21.base | + | 300 force=100,target=0,sel1=N01E:11.base,sel2=N01F:20.sugar,sel3=N01F:21.sugar,sel4=N01F:21.base |
| + | force=100,target=10,sel1=N01E:11.base,sel2=N01F:20.sugar,sel3=N01F:21.sugar,sel4=N01F:21.base | ||
| + | force=100,target=20,sel1=N01E:11.base,sel2=N01F:20.sugar,sel3=N01F:21.sugar,sel4=N01F:21.base | ||
</pre> | </pre> | ||
Revision as of 15:32, 29 July 2009
Description
Below is a list of examples for various condition files
Hamiltonian Replica Exchange
Dihedral Restraint
bias dihe 300 force=100,target=0,sel1=N01E:11.base,sel2=N01F:20.sugar,sel3=N01F:21.sugar,sel4=N01F:21.base force=100,target=10,sel1=N01E:11.base,sel2=N01F:20.sugar,sel3=N01F:21.sugar,sel4=N01F:21.base force=100,target=20,sel1=N01E:11.base,sel2=N01F:20.sugar,sel3=N01F:21.sugar,sel4=N01F:21.base