[gmx-developers] exclude certain atoms from virial calcs

Alexander Herz aherz.kazan at arcor.de
Thu Aug 20 11:17:51 CEST 2009

 looking at the old mailings etc it seems that
the external electric field suffers from the very same problem
Looking at the code it appears to me as if the field still writes to the
force (instead of f_novirsum).
So either there is something tricky going on that removes the virial
contribution caused
by the field (that's be exactly what I'm looking for to solve my
problem) or the field
still contributes to the virial and the pressure (which it shouldn't as
only the
internal virial should contribute as pointed out in the mail linked to


Alexander Herz schrieb:

> > Hi,
> >
> > is there a way to exclude certain atoms from virial calculations?
> > I can set the forces on these atoms to 0 before calc_vir is called.
> > But then the shifted virial contributions from these atoms will still be
> > used as these
> > are calced in the kernels and are part of fshift if I'm not mistaken?
> >
> > Thx,
> > Alex
> >
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