[gmx-users] rerun with Coul-LR energy groups in GROMACS2018

Mark Abraham mark.j.abraham at gmail.com
Tue Sep 4 01:53:29 CEST 2018


There has only ever been short-ranged decomposition of energies. And I am
yet to see a widely applicable method that can make use of them.


On Mon, Sep 3, 2018, 22:16 Sergio Perez <sperezconesa at gmail.com> wrote:

> Dear GMX community
> I have been trying to do a rerun on a trajectory produced in GMX2018 with
> energy-groups. But unfortunately I only get the SR interaction energies. I
> do not know what .mdp settings should I put in the new tpr in order to get
> this energy. I have searched the list and most posts I have found are
> regarding old versions or do not give exact instructions.
> In addition, are energies what is commonly known as interaction energies:
> E(AB)-E(A)-E(B)
> I also would like to know if these energy are correct if A and/or B have a
> net charge.
> Thank you all in advance!
> Regards,
> Sergio Pérez-Conesa
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