[gmx-users] NM and minimisation problems
feenstra at chem.vu.nl
Thu Feb 12 10:03:06 CET 2004
David van der Spoel wrote:
> On Wed, 2004-02-11 at 12:41, Nguyen Hoang Phuong wrote:
>>>I try to do a normal mode analysis of a molecule. What interest me is just a part I suppose to be a hinge.
>>>what are the settings I have to disable in the .mdp file to run it smoothly?
> I would like to point out that tis has been changed a bit in 3.2
> If you use spc water this still will work, but for other models the more
> generic way of writing is:
> #include "water.itp" (either tip3p, tip4p, spc, spce)
> define = -DFLEXIBLE
Finally, don't forget 'constraints = none' in your .mdp file.
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| _ _ ___,| K. Anton Feenstra |
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