Hi Berk, I indicated the number of replicas with -multi option. In additon, I have compiled Gromacs with MPI support.
I used the following command line: mdrun -s simul0.tpr -multi 16 -reseed -1 -replex 2500 -----Original Message----- From: "Berk Hess" <[EMAIL PROTECTED]> To: gmx-users@gromacs.org Date: Fri, 23 Nov 2007 10:36:57 +0100 Subject: RE: [gmx-users] problem with mdrun performing replica exchange MD >From: "OZGE ENGIN" <[EMAIL PROTECTED]> >Reply-To: Discussion list for GROMACS users <gmx-users@gromacs.org> >To: gmx-users@gromacs.org >Subject: [gmx-users] problem with mdrun performing replica exchange MD >Date: Fri, 23 Nov 2007 11:30:53 +0200 > >Hi All, > >I am performing replica exchange molecular dynamics simulation(REMD). I >have 16 replicas each of which has a peptide with different conformation. >After obtaining .tpr files (at desired temperatures) for each replicas, I >loaded them via mdrun, but I got the following error: > >Fatal error: >Nothing to exchange with only one replica >------------------------------------------- > >Why? I guess there are two possibilities. Or you did not use the -np option of mdrun to set the number of replicas, or you have not compiled Gromacs with MPI support. Berk. _________________________________________________________________ Talk with your online friends with Messenger http://www.join.msn.com/messenger/overview _______________________________________________ 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 _______________________________________________ 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
