[gmx-users] H bonds energy
yujie.wu at hec.utah.edu
Tue Nov 8 21:09:44 CET 2005
> 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.
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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