Dear All - I have a macromolecule surrounded by multiple layers of water in my box. For visualization purposes, I would like to center the macromolecule in the box (PDB file), so that its geometrical center coincides with the geometrical center of the cubic box (as visualization utilities undertand this center).
Would anyone please suggest a handy route within the gromacs utilities to achieve this? I tried to use editconf -center $macromol_center_coords -f conf.gro -o conf.pdb I am not sure what it exactle does, but the macromolecule was not at the center of the box. Thank you. Dr. Vitaly V. Chaban, 430 Hutchison Hall Dept. Chemistry, University of Rochester 120 Trustee Road, Rochester, NY 14627-0216 THE UNITED STATES OF AMERICA -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
