Thanks for quick reply. I fixed the issue with kB1. Below is what I have changed in the .mdp file. I use this to run it "mpirun -np 3 mdrun_mpi -s prefix_.tpr -multi 3 -replex 6 -dhdl a.dhdl". But I get this error (I am using version 4.6.1):
Fatal error: Function type U-B not implemented in ip_pert For more information and tips for troubleshooting, please check the GROMACS Here is the input file: . . . pull_group0 = POPC pull_weights0 = pull_pbcatom0 = 0 pull_group1 = DNA pull_weights1 = pull_pbcatom1 = 0 pull_vec1 = 0.0 0.0 0.0 pull_init1 = 0.0 0.0 0.0 pull_rate1 = 0 pull_k1 = 300 pull_kB1 = 200 free_energy = yes restraint-lambdas = 1.0 0.5 0.0 init-lambda-state = 0 nstdhdl = 10 . . . Any idea about it? Thanks, Parisa -- View this message in context: http://gromacs.5086.x6.nabble.com/window-exchange-umbrella-sampling-tp5009894p5009899.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- 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
