Dear all, I have followed the Umbrella sampling tutorial (http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/umbrella/index.html) on a Protein-ligand system using gromacs 5.1.1 while making some changes in md_pull code with pull_coord1_dim = Y Y Y . Now I have to perform WHAM analysis using gmx wham. As my system (Protein-ligand system) has the reaction coordinate as the center of masses between the protein and ligand I have to supply the .pdo file as suggested in gmx wham help menu. I would appreciate if anyone could help me to generate these pdo files because I have not encountered any option to generate them.
Thanking in anticipation, Bhagyesh IIIT Hyderabad, India -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
