On Fri, Mar 29, 2013 at 2:10 PM, Nash, Anthony <[email protected]>wrote:
> 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)? > Use genconf -renumber from probably any version (and curse whoever thought that was a good place to put it :-)) Mark -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
