As usual there is no universal question, it depends on what do you want to see from your MD. The main factor to consider is the disk space that you can use.... if you decide to save every 10 ps it means that for 100ns you'll have 10.000 frame, depending on your system this can be a huge amount of data. At the same time if you save every 100ps you may miss some interesting conformations.
grompp tells you how much data you will generate with your .mdp. Fra On Mon, 13 May 2013, at 10:37 AM, aixintiankong wrote: > Dear, > i want to study how ligands change the conformations using the > gromacs software and i want to run 100ns, but i don't konw how to > reasonably set the nstxout nstvout nstenergy nstlog and nstxtcout. > Thank you very much! > > -- > gmx-users mailing list gmx-users@gromacs.org > 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 gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- Francesco Carbone PhD student Institute of Structural and Molecular Biology UCL, London fra.carbone...@ucl.ac.uk -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists