You have to modify the input .mdp and run grompp again. The mdout.mdp is for information only.
Andreas > -----Original Message----- > From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] > On Behalf Of Andrea Muntean > Sent: 10 November 2008 12:42 > To: Gromacs Users' List > Subject: [gmx-users] .mdp file > > Hello there, > > I have a practical question regarding the mdp file, regardless the > system to simulate. Before I would run a md simulation, usually we > have to run grompp in order to preprocess the system. So I obtain, > among other files, the mdout.mdp, based on the input mdp file. My > question: > > If I want to run another simulation, with the same input, only with > small changes in the mdp file (like number of steps or so), do I have > to each time modify the input .mdp and run grompp, or is it enough if > I modify mdout.mdp? > > Best regards, > Andrea > _______________________________________________ > 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 _______________________________________________ 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
