[gmx-users] how to calculated potential energy ?

[rose rahmani]

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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