[gmx-users] Re: Contstraints = all-angles

David van der Spoel spoel at xray.bmc.uu.se
Wed Jan 19 16:01:19 CET 2011

On 2011-01-19 15.56, munubas at yahoo.com wrote:
> Sir,
> Please suggest me on how to use the parameter 'Contstraints = all-angles" in the mdp file.
> M. Baskar
> Research Scholar
> Dept. of Biophysics, Panjab Univesity, Chandigarh, India
Don't use it at all with LINCS. The LINCS paper explains why not. It may 
work with SHAKE (possibly in double precision). Please ask further 
questions on the mailing list. And check your spelling of constraints.

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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