Dear Gromacs users,
I’m trying to run a REMD simulation on a protein. After a lot of reading, I am still unclear on the result analysis. Is it correct that, of many replicas, I should select the frames from only the replica with my desired temperature?(ex, room temp.) If not correct, how do I select the frames from a REMD simulation as my final structures? If correct, should I ignore some frames right after an exchange has occurred? I think they would not have reached equilibrium and therefore not to be used. I am quite confused. Any replies would be of great help. Many thanks in advance, John -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
