Hi Wade, > > I intend to generate only the trajectories of my protein alone, > without outputing trajectories of the solvents. This is since the > output files can get really massive. So looking at the manual, I've > inserted the line: "xtc_grps = Proteins" into the .mdp input file and > did a short simulation to try it out. >
"Proteins" is not a standard group, but from the paste of your .mdp file it seems you used "Protein" instead, which is correct. Please try to stick to literal representations. The real problem seems to be that "xtc_grps" is not correct, but should be replaced with "xtc-grps". This almost brought me to shouting "RTFM", but a quick glance showed that the manual disagrees with the source code at this point (both for 3.3.1 and 4.0.2). So, not your fault, really, but the correct line should read xtc-grps = Protein Cheers, Tsjerk -- Tsjerk A. Wassenaar, Ph.D. Junior UD (post-doc) Biomolecular NMR, Bijvoet Center Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands P: +31-30-2539931 F: +31-30-2537623 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
