[gmx-users] virial calculation in the presence of electric field
Sanghyun Park
spark7 at stanford.edu
Wed Mar 14 18:49:42 CET 2007
Thank you David.
I believe virial is typically calculated in terms of pairwise
interparticle coordinates and forces (r_{ij} and f_{ij}). If that is
the case in gromacs, how is external force incorporated into
interparticle forces?
Sanghyun
How is the external force included in virial?
> 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.
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