Re: [gmx-users] pmf settings

2016-11-17 Thread Justin Lemkul
On 11/17/16 5:33 AM, Qasim Pars wrote: Dear users, I am trying to calculate the binding free energy between protein and ligand using the PMF. I will add the below pull code lines to my production run mdp file. pull= umbrella pull_geometry = distance pull_dim= Y Y Y

[gmx-users] pmf settings

2016-11-17 Thread Qasim Pars
Dear users, I am trying to calculate the binding free energy between protein and ligand using the PMF. I will add the below pull code lines to my production run mdp file. pull= umbrella pull_geometry = distance pull_dim= Y Y Y pull_start = yes pull_ngroups= 2