Re: [AMBER] SASA calculation:

From: Kankana Bhattacharjee via AMBER <amber.ambermd.org>
Date: Tue, 26 Sep 2023 14:41:57 +0530

Ok. Thanks a lot.




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09/26/23,
02:41:48 PM

On Tue, Sep 26, 2023 at 2:36 PM Dr. Anselm Horn via AMBER <amber.ambermd.org>
wrote:

> Kankana,
>
> cpptraj provides two methods for computing the molecular surface,
> molsurf and surf; see paragraphs 50 and 80 in subsection 35.11 of the
> Amber23 manual for a detailed description.
>
> Best,
>
> Anselm
>
> Bioinformatik | NHR.FAU
> Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
> Germany
>
>
> Am 26.09.2023 um 08:57 schrieb Kankana Bhattacharjee via AMBER:
> > Dear AMBER users,
> >
> > I would like to compute SASA of my protein-ligand complex. I have
> topology
> > file of the complex and stripped trajectory (without water, ion).
> >
> > Your suggestions would be highly appreciated.
> >
> > Thanks & Regards
> > Kankana Bhattacharjee
> > Ph.D. Scholar
> > Department of Chemistry
> > Ashoka University
> > Sonipat, Haryana
> > _______________________________________________
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
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Received on Tue Sep 26 2023 - 02:30:02 PDT