Dear gmx developer, I want to modify repl_ex.c for my system. I have read the source code. There is one point I am not clear. In the function replica_exchange( ...), all dynamical information of a system will be exchanged between two replicas when exchanging two replicas is implemented. It looks like there is no temperature exchange. Therefore, the temperature for each node (use nodeid as a label) is fixed. I am not quite understand why we need to sort replicas all the time in the function init_replica_exchange(...) because nodeid can tell us the temperature of a replica. Is it for coding convenience or is it necessary to sort replicas every time when exchange replicas is attempted? Thank you for your help!
Best wishes! Dongsheng _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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
