Friends, I have calculate the mean sq. displacement of water molecules in the first hydration shell around the protein (distance of .25nm). I want to write the code but i dnt know how to manipulate the coordinates to account for the pbc. Any guidance from anyone would be a great help.
Thanks in advance, --- C. Balasubramanian -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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