[gmx-users] force constants

Arturas a3arzi at vaidila.vdu.lt
Tue Nov 30 15:15:13 CET 2004


I am wondering how force constants are derived for various FF in
GROMACS. I want to get the force constant for Fe=O bond. I tested C=O
force constant for Fe=O in my model and it worked well. Now I want to
supply Fe=O bond parameters for FF, which are right for that model.

Are they just calculated from Hook law knowing the experimental
vibration frequency (cm-1) ? If YES, Are they modified to achieve
good MD results ?

Are they calculated from QM/ab intio methods ? If YES, what are
advises ?

With best

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