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[lammps-users] WHAM
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[lammps-users] WHAM

From: teddy baker <edwardbaker86@...24...>
Date: Wed, 16 May 2018 18:35:18 -0400

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?