[gmx-users] H bonds energy
spoel at xray.bmc.uu.se
Tue Nov 8 22:12:33 CET 2005
On Tue, 2005-11-08 at 13:09 -0700, Yujie Wu wrote:
> > On Tue, 2005-11-08 at 17:30 -0200, Robson Honorato wrote:
> > > Hi dear all,
> > > How can I get the H bonds energy from my simulation?
> > > I get the H bonds as a function time only, but I need the energy.
> > What do you mean?
> > There is no specific HBond term in the potential (like in ancient Amber
> > force fields).
> I guess s/he might mean to get the binding energy for h-bonded species.
Again, what does that mean? Interaction energy between non-covalent
> It seems that g_hbond cannot do that, can it?
> > You can study HBond thermodynamics using g_hbond -ac
> > > Regards,
> > >
> > > Robson Honorato
> > > Fundamental Chemistry Department
> > > Federal University of Pernambuco - Brazil
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
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