[gmx-users] SASA calculation for one replica in REMD

Simone Orioli simone.orioli at unitn.it
Tue Apr 23 11:11:08 CEST 2019

I don't know if sasa calculations are implemented in gromacs. But if you
know a little bit of Python you can use MDTraj for that:


or also Pymol:



Il mar 23 apr 2019, 11:07 Shan Jayasinghe <shanjayasinghe2011 at gmail.com> ha

> Dear Gromacs Users,
> I did replica exchange molecular dynamics simulation which contains 25
> replicas. Now I want to calculate the solvent accessible surface area of
> the surfactant (the first replica in my REMD) I used in my simulation at
> 298 K. How can I do that?
> Can anyone help me?
> Thank you.
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