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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Received on Tue Sep 26 2023 - 02:30:02 PDT
