[gmx-developers] Accessing forcefield data

[David]

On Fri, 2004-07-09 at 17:21, Martin Ulmschneider wrote:
> Thanks!! Got it all running... just one last paranoid question, will 
> adding a force in Gromacs cause any problems with pressure or 
> temperature coupling? I added it just above calc_f_el, which i assume is 
> another extra force. Is there anything i should keep in mind?
> 
If you add an extra force it may have an effect on virial/pressure and
may introduce heat into the system.


-- 
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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