Dear users, Rescently, I used REMD to do some simulation by Gromacs , I konw GROMACS exchanges coordinates. So does this means every trajectory was written at a temperture ?AND if i want to analyse the lowest temperature, can I just analyse md0.xtc as 'trajectory no longer be continuous'(http://www.gromacs.org/Documentation/Tutorials/GROMACS_USA_Workshop_and_Conference_2013/An_introduction_to_replica_exchange_simulations:_Mark_Abraham,_Session_1B)? secondly， the Perl script demux.pl can analyse a single REMD .log file and writes two special .xvg files .But i got some problem ,as we can see blow , 0 0 1 2 3 4 5 6 7 8 4 0 1 2 3 4 5 6 7 8 8 0 1 2 3 4 5 6 8 7 12 0 1 2 4 3 5 6 8 7 16 0 1 2 4 3 5 6 8 7 20 0 1 2 4 3 6 5 8 7 24 0 2 1 4 3 5 6 7 8 28 0 2 1 4 3 5 6 7 8 32 0 2 1 4 3 5 6 7 8 36 0 2 1 4 3 5 6 7 8 40 0 2 1 4 3 5 6 7 8 44 0 2 1 3 4 5 6 7 8 48 0 2 1 3 4 5 6 7 8 52 0 1 2 4 3 5 6 7 8 56 0 1 2 4 3 5 6 7 8 60 0 2 1 3 4 5 6 7 8 64 0 1 2 3 4 5 6 8 7 68 0 1 2 3 4 5 6 8 7 72 0 1 2 3 4 5 6 8 7 76 0 1 2 3 4 5 6 8 7 the 0 didn't exchange ,however the log describes the 0 did exchange . i think my log produced by gromacs4.6.5 doesn't match the Perl script demux.pl. Can someone tell me how to modify the Perl script demux.pl.? thank you Dongdong Wang
-- Dongdong Wang Chemistry Department Fudan University 200433, Shanghai P.R. China Tel:+86 15121115863 Email: 14110220...@fudan.edu.cn -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
