[gmx-users] constrained minimization
nextgame at hotmail.com
Tue Jan 10 15:27:19 CET 2006
>From: David van der Spoel <spoel at xray.bmc.uu.se>
>rob yang wrote:
>>Is there a way to perform minimizations with 1 or more torsion angles
>>frozen? Can ffscan do it? If so, where would I find an example file on the
>>"param.dat" file that's needed for ffscan? Thank you very much in advance.
>Maybe you can do it by adding constraints, but only using mdrun.
>ffscan is for force field optimization.
Thanks David. 2 fold questions in response to that:
1) unless i am missing something, there's no torsion constraints available
(just position, angle constraints) in gromacs
2) i am trying to improve force field torsion parameters to suit my molecule
better, so does that count as force field optimization? just out of
curiocity, is there an example for using the ffscan function?
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