On Thu, 27 Jan 2011 19:17:18 -0500 Chris Neale <chris.ne...@utoronto.ca> wrote:
> In addition, you're only updating your neighbourlist every 40 ps. Surely, this should be *femto*seconds. > If you're going to use a 4 fs timestep, I suggest that you use > nstlist=5. Also, you appear to not be using any constraints while you > are using a 4 fs timestep. > > I suggest that you stop worrying about why the run is slower and do > some tutorials and read the manual and ensure that you understand the > consequences of your .mdp options. I agree. Remember - garbage in, garbage out. Even if you get a number out it doesn't mean that it's the right one... -- ------------------------------------------------------ Mr. Jussi Lehtola, M. Sc., Doctoral Student Department of Physics, University of Helsinki, Finland jussi.leht...@helsinki.fi ------------------------------------------------------ Jussi Lehtola, FM, Tohtorikoulutettava Fysiikan laitos, Helsingin Yliopisto jussi.leht...@helsinki.fi, p. 191 50632 ------------------------------------------------------ -- 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
