Dear Gromacs users! I'd like to perform replica exchange simulation
For this I've made bash script which create n folders like replica-298 replica-312 replica-323 replica-334 ... replica-N with all files needed for simulation considted of specified mdp file with different ref_t value No I'd like to launch this simulation using -multidir replica-298 replica-312 replica-323 replica-334 Unfortunately I've obtained Fatal error: mdrun -multi is not supported with the thread library.Please compile GROMACS with MPI support Does it possible to install mpirun on the existing Gromacs-4.6 built from source (without removing of the installed files)? Does it possible to run replica simulations in GPU supported mode ? Thanks for help, James -- 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.
