Hi, I'm simulating a system of molecules, made of coarse-grained molecules. Each molecule has 3 uncharged CG atoms so the interactions are governed by LJ, bonds and angles. I use SD for the simulations. My problem is that the LJ energy is not converged in the simulations - it just climbs, and the particles diverge. I'm not talking about an initial rise in the energy of a minimised system. Rather, after >100,000 steps the energy continues to rise. If I use very high friction (small TauT) the effect is somewhat slower but it's still there.
Any hints about this? Thanks, Ran. _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
