> > This updating is very infrequent. Usually one sees a value of 5-10 here > (usually 5 for Gromos96). If your neighborlist is updated infrequently, you > can > have problems (poor energy conservation and perhaps incorrect calculation of > interactions). Perhaps this is why your short timestep (0.025 fs) leads to > stability - the neighborlist gets updated every 12.5 fs instead of every 50 > fs. > Usually the neighborlist should be updated every 10-20 fs. >
Thanks. This is an interesting idea. I will certainly test it! -- 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
