[gmx-users] force constants

[Arturas]

Hi,

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
Arturas