Hi Leila, Where does it say that you encountered an error? You also could've checked the wiki/mailing lists for this and found that this is normal and sufficient for starting an MD simulation.
Cheers, Tsjerk On Wed, Nov 11, 2009 at 9:10 AM, leila karami <karami.lei...@gmail.com> wrote: > Hi > > I want to do energy minimization but follow subject is came up: > > writing lowest energy coordinates. > > Back Off! I just backed up ooo.gro to ./#ooo.gro.5# > > Steepest Descents did not converge to Fmax < 2000 in 101 steps. > Potential Energy = -3.2421097e+05 > Maximum force = 1.4766100e+04 on atom 1441 > Norm of force = 2.5146213e+02 > > my em.mdp file is: > > cpp = /usr/bin/cpp > define = -DFLEX_SPC > constraints = none > integrator = cg > nsteps = 100 > ; > ; Energy minimizing stuff > ; > emtol = 2000 > emstep = 0.01 > > nstcomm = 1 > ns_type = grid > rlist = 1 > rcoulomb = 1.0 > rvdw = 1.0 > Tcoupl = no > Pcoupl = no > gen_vel = no > > I changed nsteps to 1000, 2000 and 10000. also I changed emtol to 500 but > same error came up again. > please guide me > > -- > gmx-users mailing list gmx-us...@gromacs.org > http://lists.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 gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > -- Tsjerk A. Wassenaar, Ph.D. Computational Chemist Medicinal Chemist Neuropharmacologist -- 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/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/mailing_lists/users.php
