[gmx-users] virial calculation in the presence of electric field

David van der Spoel spoel at xray.bmc.uu.se
Wed Mar 14 08:52:12 CET 2007

Sanghyun Park wrote:
> Hi,
> When electric field is applied (using E_x, E_y, E_z in mdp), are the 
> forces due to the field included in the virial calculation?  I found 
> some previous messages that seem to indicate that they are included, but 
> would like to double-check.
> Thank you,
> Sanghyun
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yes they are, but they should cancel for a neutral 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://folding.bmc.uu.se

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