[gmx-users] Avoiding calculation on some degrees of freedom

[David van der Spoel]

On Tue, 2005-05-17 at 10:28 +0200, gianluca santarossa wrote:
> Dear Gromacs Users,
> 
> is there any way in Gromacs
> to keep some bond lenghts or angles fixed,
> avoiding calculation of forces from them?
> 
> For example, if atoms A and B are bonded, and some force
> acts on A, I want to keep the A-B distance constant, moving B
> as much as A, and B not affecting force on A.
Apart from constraints you mean?

> 
> Thanks,
> 
> Gianluca Santarossa
> Department of Biotechnology and Bioscience
> University of Milano-Bicocca
> Piazza della Scienza, 2
> 20126 MILANO
> Italy
> Phone: +39-2-6448-3475
> 
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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://xray.bmc.uu.se/~spoel
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