[gmx-users] Regarding obtaining potential energy using energy groups

[Nashit Jalal 17250017]

I think so that the question is to confirm whether finding potential energy
making (AB) and C as 2 groups similar to the potential energy obtained by
adding energies obtained by making A -C and B -C as groups

-Nashit

On Sun, Sep 15, 2019 at 12:10 AM Najamuddin Memon <
najamuddinmemon63 at gmail.com> wrote:

> No you should take two groups at a time
> Like A VS B then A vs C and so on before doing energy analysis you should
> make index file that you have to call in command line with -n index.ndx
> Regards
> Najam
>
> On Fri, Sep 13, 2019, 3:21 PM Nirali Desai <nirali.d.imsc14 at ahduni.edu.in>
> wrote:
>
> > Dear all
> > I have a system with 3 protein chains A B and C. I want to calculate the
> > potential energy between different chains.
> > I created energy groups by creating a new index file.
> > If I calculate potential energy between  C as one group and (AB) as
> another
> > group, will it contain the potential energy of interaction between A and
> B
> > too?
> >
> > Your kind guidance in this matter is highly appreciated.
> >
> >
> > Thanking you,
> > Nirali Desai
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