Constrain bonds in FIST simulation
leila... at gmail.com
Fri Jan 24 14:19:13 UTC 2014
I would like to start Fist calculation with CP2K. I want to use the OPLS
and GROMOS force fileds and I want to constrain all bonds. I don't know the
parameters for bond stretching etc.
Is it possible to apply it? As I understand I can use RESTRAINT or HBONDS
in CONSTRAINT part, However I need k value for restrain and target value
Could you help me how I can do it with cp2k?
I have only the LJ parameters for my system, Can I make the right topology
file for my system that is acceptable with cp2k ?
Thanks very much.
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