[gmx-users] how to calculated potential energy ?

[Mark Abraham]

Hi,

That wasn't in the list ;-) And it's still only a contribution to the
enthalpy.

Mark

On Sat, Jan 5, 2019 at 2:59 PM rose rahmani <rose.rhmn93 at gmail.com> wrote:

> But CHARMM ff can calculate intermolecular interaction energy which
> contributed to enthalpy, yes?
>
> On Fri, 4 Jan 2019, 11:27 Mark Abraham <mark.j.abraham at gmail.com wrote:
>
> > Hi,
> >
> > You can use trjconv and tpbconv to make matching subsets of the
> trajectory
> > and tpr files, and then mdrun -rerun will compute the contributions on
> > those subsets. But I doubt there's force fields where any of this is
> > meaningful.
> >
> > Mark
> >
> > On Tue, Jan 1, 2019 at 1:47 PM milad bagheri <milad9bagheri at gmail.com>
> > wrote:
> >
> > > Dear researcher
> > > I want to measure the following parameters for a part of a protein
> > >
> > > Intramolecular potential energy
> > >
> > > protein surface potential
> > >
> > > Ebond, bond length potential energy contribution
> > >
> > > Eangle, bond angle potential energy contribution
> > >
> > > Etorsion, torsion angle potential energy contribution
> > >
> > > Eelectro, electrostatic potential energy contribution
> > >
> > > EvdW, Van der Waals potential energy contribution
> > > How to do this with gromacs?
> > > --
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