On Tue, May 30, 2017 at 4:19 PM, Varvdekar Bhagyesh Rajendra < bhagyesh.varvde...@research.iiit.ac.in> wrote:
> 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. > > Hi, pullf/x files do the trick in newer versions. pdo files are an ancient concept, if I got it correctly. Read here: https://linux.die.net/man/1/g_wham Regards > 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. > -- Abhisek Mondal *Senior Research Fellow* *Structural Biology and Bioinformatics Division* *CSIR-Indian Institute of Chemical Biology* *Kolkata 700032* *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.
