[gmx-users] choosing confs for Umbrella sampling

abhisek Mondal abhisek.mndl at gmail.com
Fri May 5 08:00:51 CEST 2017


 I have generated 400 configurations after performing a pulling simulation
as per the tutorial. Among them first 160 shows enough COM separation for
my study.
My question is that, is it possible or safe not to use all but few of the
160 confs for umbrella sampling (as long as I get good correlated
histogram) ? I mean if I take, say,
conf0,conf4,conf8,conf12,....conf100,conf110,conf120,...,conf160. Is it
safe ?
If my correlation of umbrella-histogram falters then I can add confs for
that area later right ?

   Please give me some suggestion regarding the same.

Thank you.
Abhisek Mondal

*Senior Research Fellow*

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

*Kolkata 700032*


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