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
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