Hi all, I am trying to insert a water into a prosthetic group binding cavity. I cant seem to get an output .pdb file of the insertions, I set GMX_TPI_DUMP in my shell with $ export GMX_TPI_DUMP=xxx but no numbers seemed to work. I cant really get good information out of the .xvg output either, it always ends up being like 2+ gigs, and is basically unreadable, plus, writing this file takes a long time, and gums up the processors.
So 2 questions, can I suppress the writing of the .xvg file, and how do I get GMX_TPI_DUMP set correctly? -- 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
