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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