Re: WHAM analysis for Umbrella sampling

From: Aron Broom (
Date: Mon Apr 29 2013 - 15:17:00 CDT

yeah you don't do the histogram thing. You just want the .colvars.traj

On Mon, Apr 29, 2013 at 3:41 PM, Ada Zhan <> wrote:

> 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?
> Thanks!
> Best regards,
> Ada

Aron Broom M.Sc
PhD Student
Department of Chemistry
University of Waterloo

This archive was generated by hypermail 2.1.6 : Wed Dec 31 2014 - 23:21:09 CST