Егоров Д.А. wrote:
Dear Gromacs list members,
Is it possible to choose best force field to extract bond constants to
reevaluate them into Morse potential parameters?
It depends what you want to use the potential for, and it is probably a
bad idea. The bond constants are members of a parameter set, the *whole*
of which may be a reasonable approximation to the whole of real physics
because of the optimization process - there are no guarantees about an
individual parameter being a reasonable approximation to part of real
physics.
Mark
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