[gmx-users] How to calculate the interaction energy between twomolecules

[Mark Abraham]

Hi,

Also you need suitable energy groups. Best done in a rerun after the
simulation.

Mark

On Fri, 15 Apr 2016 10:51 Riccardo Concu <ric.concu at gmail.com> wrote:

> Dear,
> you should use the g_energy tool. Remember to include the .ndx file in your
> command line.
> Regards,
> Riccardo
>
> -----Original Message-----
> From: 李睿
> Sent: Friday, April 15, 2016 10:23 AM
> To: gromacs.org_gmx-users at maillist.sys.kth.se
> Subject: [gmx-users] How to calculate the interaction energy between
> twomolecules
>
>
> Hello everyone,
> I have a question to ask you to help
> I have two molecules A and B in my simulation system, and they are very
> close.
> I want to know how to calculate their interaction energy after energy
> minimization in gromacs
> Thank you
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