[gmx-users] umbrella sampling-Bimodal Histograms

[Aswathy]

Hi Friends,

When i did the Umbrella sampling of frames from an SMD (of ligand
transport), I am getting bimodal histograms in some cases.

Do you think this is because , the force constant that i used is very low (i
used pull_k1=1000).? Are these bimodal peaks may cause any deviation in my
PMF result? Do I need to repeat the sampling again with another pull_k1
value(higher value)?


Thanks,

-- 
Aswathy



-- 
Aswathy
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