Dear Gromacs users, How can we know that the system is properly equilibrated or whether we should extend the equilibration step. Someone suggest that we look at the potential energy to see whether it has converged? Is it correct? One more question, normally, we carry out the equilibration at 300K, don't we? How can we know that this temperature is enough and the system is not kinetically trapped in a local minimum? And if it is whether it affects the production run later on? Please give me some advice on these. Thank you very much. Best regards, Cong Tri
_______________________________________________ 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
