[gmx-users] reliability of PMF

abhisek Mondal abhisek.mndl at gmail.com
Fri Nov 3 07:21:23 CET 2017


I've been trying to study a protein-ligand PMF using umbrella sampling

So far, I have obtained the PMF following the tutorial and after performing
bootstrapping the error is estimated to be at most 0.4 kcal/mol.

Now, given the error value can I comment about changes like 2-3 kcal/mol in
PMF ? I mean, with this error rate, how precise I can consider my PMF curve

Any comments and/or references would be highly appreciated.

Thank you

Abhisek Mondal

*Senior Research Fellow*

*Structural Biology and Bioinformatics Division*
*CSIR-Indian Institute of Chemical Biology*

*Kolkata 700032*


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