[gmx-users] Re: BAR calculations with tabulated non-bonded potentials
rustadjr at corning.com
Sat May 19 23:42:58 CEST 2012
Justin A. Lemkul wrote
> I don't know how complex the system is you're dealing with, but at this
> isn't it just far more straightforward to construct a rudimentary force
> with a few atom types rather than rely on (slow) tabulated functions and
> potential funny business to get the free energy code to work?
Yes, well, I don't want to invent and validate a whole new forcefield, if
that's what you mean.
I would sooner write a BAR code from scratch than do that.
Do you think the approach above won't work for some reason?
Its unusual maybe to set a constraint to zero bond length in the pull code
(which I think is the only way in GMX to set constraints between atoms in
But other than that, it looks straightforward.
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