Hi Tsjerk, So the claim in the online manual (under http://www.gromacs.org/documentation/reference_3.3/online/mdp_opt.html#g eneral), that "the difference between a dash and an underscore is ignored", is incorrect according to you? Or is it only incorrect for the option "xtc-groups"?
If incorrect I'd say this should be changed asap. But actually I believe it is correct, at least for the options I've tried. Thanks, Jeroen >Date: Tue, 23 Dec 2008 11:53:24 +0100 >From: "Tsjerk Wassenaar" <[email protected]> >Subject: Re: [gmx-users] Saving trajectories of a particular group > within the system >To: "Discussion list for GROMACS users" <[email protected]> >Message-ID: > <[email protected]> >Content-Type: text/plain; charset=ISO-8859-1 > >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 _______________________________________________ gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
