Dear gmx-users, I am currently trying to runt Hamiltonian replica exchange umbrella sampling in hope to do some better sampling.
I have generated a number of tpr-files along my reaction coordinate and they all run fine in independent simulations. The issue comes when I would like the replica exchange to start. The following line is used to initiate the exchange: mdrun_mpi -replex 1000 -s md -pf pullf -px pullx -multi 40 -maxh 0.5 All replicas have the same temperature and the following error is what I face seconds after submitting the job: The properties of the 40 systems are all the same, there is nothing to exchange For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors I could simply change the temperature between the replicas by 0.001 K and it would run I think. But that is not very elegant. Does anyone have any suggestions? Thanks in advance! Best regards, Joakim-- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
