[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:
> 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,
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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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