[gmx-users] Constraints

[David van der Spoel]

Dhananjay wrote:
> Hello all,
> 
> I have tried energy minimization. But at last, out of 6 chains of my 
> protein two of them wents-off far away say about 15 AU.
> 
> Will it be possible to put constraint on this spreading in Gromacs ?

probably PBC. check archives.
> 
> I have used SD for energy minimization.
> 
> 
> Thanks in advance
> 
> 
> -- Dhananjay
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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