[gmx-users] Calculation of forces

[David]

On Tue, 2005-08-02 at 11:49 -0400, Rahul Godawat wrote:
> Can anybody help me out in locating the source code in GROMACS for
> calculating position restraint force on restrained atoms?  Any ideas
>  about how would one remove such forces from calculating the virial
> for pressure calculations as it screws up my barrostat.
> 
src/gmxlib/bondfree.c
look for posres


>  
> 
> Thanx and regards
> 
>  
> 
>  
> 
> Rahul Godawat
> 
> Graduate Student,
> 
> Department of Chemical and Biological Engineering,
> 
> Rensselaer Polytechnic Institute, 
> 
> 110 8th Street,
> 
> Troy NY 12180 3590
> 
> 
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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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