From: Jim Phillips (jim_at_ks.uiuc.edu)
Date: Fri Sep 08 2006 - 17:42:19 CDT
The H-O-H angles in water molecules are constrained whenever rigidBonds is
used, but no other angle constraints are supported. It's always best to
say what you are trying to accomplish when asking a question. Methods
that use force-based restraints are provided for free energy calculation,
if that is your goal.
-Jim
On Sat, 9 Sep 2006, tamal_at_iitk.ac.in wrote:
>
> Like SHAKE algorithm is there any way by which certain angles can be
> constrained during simulation?
> If so how?
>
> *****************************************
> Tamal Banerjee
> Research Scholar
> Department of Chemical Engineering
> I.I.T Kanpur
> Phone: +91-512-2597533 (Lab)
> +91-512-2595433 (Residence)
> URL: home.iitk.ac.in/~tamal
> *****************************************
>
>
>
>
>
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