[gmx-developers] Accessing forcefield data

David spoel at xray.bmc.uu.se
Fri Jul 9 18:47:57 CEST 2004

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 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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