Hi,
I want to use colvars module to calculate PMF between two molecules in different solvents. I equilibrated my system and then used fix colvars and got “out.colvars.traj”, “out.colvars.state”, “rest.colvars.state” files. Could someone please tell me how to extract the PMF from these files?
Thanks in advance for your help.
Best regards,
Rahul Misra
PhD Student, Chemical Engineering