Apologies if this has been covered once before, I've had a hearty search and I've yet to find anything.
I have just installed a modified verison of Gromacs 4.0.2 which calculate lateral pressure. However, when I run grommp I get: Residue numbers in the .top are not numbered consecutively from 1 (rather, resnumber = 652 and resnr_diff = -1) Yet, running grompp on the same files with version 4.5.1 everything is perfectly fine. I am guessing somewhere in between the two versions something was changed. So, does this sound about right? Does the order of residue numbers no longer mater with the latest versions of grompp? And ultimately, does anyone know how I can go through a .gro file and renumber every residue (short of writing a perl script)? Many thanks Anthony -- 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
