[gmx-users] Umbrella Sampling with 2 reaction coordinates

Ernesto Camparolla ernestocamparolla2 at gmail.com
Thu Apr 23 23:59:05 CEST 2020


Dear gromacs users, I've performed umbrella sampling using 2 reaction
coordinates (of the same geometry and dimensions and which I previously
used for pulling in two phase spaces). Now I am trying to recover the PMF.
Does g_wham support this scheme? Is it correct to obtain a 1D PMF by
supplying g_wham with pullf and pullx files obtained from a 2 reaction
coordinate pulling setup? Thank you.


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