LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] WHAM
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

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:



Check out the vibrant tech community on one of the world's most
engaging tech sites,!
lammps-users mailing list

Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.