________________________________________ From: [email protected] [[email protected]] on behalf of Lara Bunte [[email protected]] Sent: Monday, March 05, 2012 5:24 PM To: [email protected] Subject: [gmx-users] em.mdp file
Hello Is this em.mdp file correct for a simple MD simulation? integrator = steep nsteps = 200 nstlist = 10 rlist = 1.0 coulombtype = pme rcoulomb = 1.0 vdw-type = cut-off rvdw = 1.0 nstenergy = 10 Thanks for help Greetings Lara This file is for energy minimization rather than for a MD run. Start reading Manual together with Justin's tutorials to clarify the basics: http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/ Jan -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists-- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
