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Re: [lammps-users] WHAM
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Re: [lammps-users] WHAM


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 16 May 2018 21:49:20 -0400



On Wed, May 16, 2018 at 6:35 PM, teddy baker <edwardbaker86@...24...> wrote:
I am trying to implement the WHAM method to calculate the PMF between two ions in a solution.  I first tried the ABF method but I do not think this is working adequately.  I do not see an implementation of WHAM, could someone suggest how I can use the available tools to most easily implement WHAM, or suggest an alternate colvars method that would work adequately for calculating the PMF for two ions (Na-CL) in water?

​wham is a post processing step and thus independent of the MD code used.
i've seen the software here referenced many times: http://membrane.urmc.rochester.edu/content/wham

​axel.​

 
       -Edward

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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.