You can post-process a trajectory to investigate energies using imin=5. There are some pretty good examples of how to use it for that in the manual and other tutorials. Currently, this doesn’t translate to a per-atom force calculation but it is my understanding that this is something the developers are working on.
Hope this helps,
Sarah
> On Nov 12, 2018, at 9:09 AM, Jack Shepherd <jack.shepherd.york.ac.uk> wrote:
>
> Dear all
>
> Is there any way to post process a trajectory in order to analyse e.g. the
> electrostatic energy/force between two nominated residues?
>
> Cheers
> Jack
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Received on Mon Nov 12 2018 - 08:30:03 PST
