[gmx-users] Regarding Umbrella sampling PMF

Bikash Ranjan Sahoo bikash.bioinformatics at gmail.com
Fri Nov 13 07:28:42 CET 2015

Dear all,

Enclose here is the grapgh of PMF of a small drug molecule in two different
lipid systems using Gromacs steered MD and Umbrella sampling methods.

The PMF for both systems are showing a negative energy value. PMF
comparison indicating a significant difference at the hydropholic region of
for my drug transport.

Is it right to say that the drug transport is more spontaneous (black
graph/System-I) as compared to the green graph/System-II?

I hope to receive your comments and suggestions for a fruitful

Thanking you



*How to interpret negative potential mean force (PMF) energy in Gromacs ? -
ResearchGate*. Available from:
[accessed Nov 13, 2015].

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