[gmx-users] Should I fix my drugs during membrane penetration simulation?
yuchan.m at gmail.com
Sat May 30 07:25:49 CEST 2015
I’m trying to do umbrella sampling simulation which drugs penetrate the POPC membrane.
I have trouble what if I do npt or umbrella simulation, the drugs move around from the initial location.
(I got each 0.1 nm spacing window for npt and umbrella simulation)
So, these results cannot have suitable G_WHAM analysis because of lack of results files at the certain coordinates.
Should I have to fix the drugs to keep and satisfy G_WHAM analysis?
Here I linked my simulation results and mdp files.
1.) npt_and_umbrella Simulation results.
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