[gmx-users] Biasing potential query

abhisek Mondal abhisek.mndl at gmail.com
Tue May 30 11:40:33 CEST 2017


    I have been trying to perform an umbrella sampling on a protein-ligand
system. With this regard, I have a very basic question to ask.
    During md_umbrella step (simulation step for PMF generation), how
should we decide a good biasing potential value ? Is there any particular
way regarding the same ?

A few words of advice would have been very nice.

Thank you

Abhisek Mondal

*Senior Research Fellow*

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

*Kolkata 700032*


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