The energy function only takes 1 mask. You could do it with 3 separate
energy calculations, total, peptide, and water, then subtract peptide and
water from total:
energy Total ...
energy Peptide :1-19 ...
energy Water :WAT
run
Inter = Total - Peptide - Water
writedata inter.dat Inter
On Sun, Aug 30, 2020 at 3:45 PM Nikhil Maroli <scinikhil.gmail.com> wrote:
> Dear all,
>
> How to select two groups for energy calculations?
>
> I have water and peptide in the system, I'm looking for elec and van der
>
> Waals interaction energy between them
>
>
>
>
>
> I used
>
> energy final :1-19 :WAT elec vdw out energy.agr
>
>
>
> but returned an error
>
> Error: [energy] Not all arguments handled: [ :WAT ]
>
> 1 errors encountered reading input.
>
> Error: Error(s) occurred during execution.
>
> --
>
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Received on Fri Sep 04 2020 - 11:00:02 PDT
