WHAM analysis for Umbrella sampling

From: Ada Zhan (zyqfrog10_at_msn.com)
Date: Mon Apr 29 2013 - 14:41:37 CDT

Hi there,

I want to perform WHAM analysis on histogram files generated from umbrella sampling simulations.

According to WHAM instructions, time series files contain the information of time and position that are recorded in the .traj files.
Now I used 'histogram' function provided by colvars. How do I use these histogram .dat files for WHAM use? Do they serve as time series files also? Or we use them somewhere differently? If we put them in the field of time series files, how would WHAM process them since the meaning of the provided information is totally changed?


Best regards,

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