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

[Simone Orioli]

Hi,
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:

http://mdtraj.org/latest/examples/solvent-accessible-surface-area.html

or also Pymol:

https://pymolwiki.org/index.php/Get_Area

Cheers,
Simone

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

> 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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