[gmx-users] AWH with two bias potentials

[Cédric Leyrat]

Dear Berk,

I do get a set of PMF files at different times for each reaction 
coordinate from gmx awh. Each file has two columns (x=coordinate 1, 
y=PMF or x=coordinate 2, y=PMF). My coding and maths skills are quite 
limited so if you have a script that can convert these data to a 2D 
format, I would be happy to use it.

Cedric

Le 2/14/2019 à 3:27 PM, Berk Hess a écrit :
> gmx awh writes out the 2D (or any-D) PMF to xvg files for different times. The 1D nature of xvg files is not convenient for visualization though, so you need to write a script to convert it to you favorite 2D data format. I probably have a script somewhere for some 2D format (python?) if you can't write it yourself.
>
> Berk
>
-- 
Cédric LEYRAT, Ph.D
Chargé de recherche - INSERM
PHARMACOLOGY AND STRUCTURAL BIOLOGY OF MEMBRANE PROTEINS
Institut de Génomique Fonctionnelle
U1191 INSERM
141, rue de la cardonille
34094 Montpellier Cedex 05 - France
tel: +33 (0)434359272
www.researchgate.net/profile/Cedric_Leyrat