Le mardi 30 mars 2010 à 12:26 -0400, Justin A. Lemkul a écrit : > > > > Having cleared the first hurdle, I ran mdrun for steepest descent (5832 > > molecules). The program stopped after 2067 steps, with maximum force = > > 1.58E02 on atom 4870. How important is that warning? > > > > What warning? This one? > > http://www.gromacs.org/Documentation/Errors#Stepsize_too_small.2c_or_no_change_in_energy._Converged_to_machine_precision.2c_but_not_to_the_requested_precision
I wanted to know what maximum force was acceptable at this stage of the computation. > > The volume and density evolved rather smoothly to reasonable values. I > > have two values for the density; according to the .log file, it is > > 0.9937E03 and according to g_energy, it is 1.015E03; which should I > > believe? > > > > Probably g_energy. See the manual, Appendix C. How many values in the .log > file are you looking at? Anything printed there is just an instantaneous > value, > and may not represent the actual average over the simulation. You're right; both give identical averages. rlist, rcoulomb and rvdw were all set to 1.0; is that reasonable ? Thank you for your time and help JP Grivet -- 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
