[gmx-users] settle for other solvents
feenstra at chem.vu.nl
Tue Feb 18 14:23:12 CET 2003
Christoph Freudenberger wrote:
> Thanks everybody for the information,
> I think it would be best to use the lincs approach then for all
> types of solvents to have consitency in all systems.
> Is it possible to restrict the constraints to the solvent and
> leave the solutes unaffected? Didn't find anything in the
> manual about that.
AFAIK that is not possible, at least not using the .mdp option for
constraints. You can, however, manually convert your bonds into
constraints where you want them, or maybe even better, add constraints
to your bonds.
It also isn't possible to use e.g. Lincs on your protein and Shake
on the solvent. It is all harmonics (i.e. no constraints), all Lincs
or all Shake...
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| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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