[gmx-users] essential dynamics
i.daidone at caspur.it
Fri Sep 24 14:56:12 CEST 2004
Sorry if I'm not right,
but using g_covar with the option -ref should provide what smith is
Is it correct?
On Fri, 24 Sep 2004, David van der Spoel wrote:
> On Fri, 2004-09-24 at 14:12, smith wrote:
>> dear users,
>> Can essential dynamcis be perfomed in gromacs chosing the reference as starting structure rather than average one.
> Not really, since the covariance analysis actually analyzes the variance
> around the average. What you may want to do is to look at the 2d
> projection plots and project the starting structure on it as well, such
> that you can see whether or not you are sampling close to the starting
>> thanks for any help
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> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala University.
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