I thought so. Thank you very much! Cheers Andrea
2008/11/10 Justin A. Lemkul <[EMAIL PROTECTED]>: > > > Andrea Muntean wrote: >> >> 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? > > No. The mdout.mdp file is output, a record of all the simulation > parameters, including the ones you accepted as defaults by not explicitly > entering into your grompp.mdp file (the input). If you want to run > different simulations, you need to modify your input, or else these new > parameters will never reach the .tpr file and you will be running the same > thing over and over again. > > -Justin > >> >> Best regards, >> Andrea >> _______________________________________________ >> 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 [EMAIL PROTECTED] >> Can't post? Read http://www.gromacs.org/mailing_lists/users.php >> > > -- > ======================================== > > Justin A. Lemkul > Graduate Research Assistant > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > _______________________________________________ > 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 [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > _______________________________________________ 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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php