hello, I am trying to do a pulling simulation with gromacs 4.0.2
I added the following lines to the .mdp input file for grompp: ... pull = constraint pull_geometry = distance pull_dim = Y Y Y pull_nstxout = 10 pull_nstfout = 10 pull_ngroups = 2 pull_group0 = Protein pull_group1 = CA2+1 pull_rate1 = 0.3 pull_group2 = CA2+2 pull_rate2 = 0.3 ..... when I run > grompp -f production_prm.mdp .......etc. it does not recognize the keywords for pulling: Ignoring obsolete mdp entry 'title' Back Off! I just backed up neutr_RCK_Mthk_solv.04.mdout.mdp to ./#neutr_RCK_Mthk_solv.04.mdout.mdp.6# WARNING 1 [file production_prm.mdp, line unknown]: Unknown or double left-hand 'pull_geometry' in parameter file WARNING 2 [file production_prm.mdp, line unknown]: Unknown or double left-hand 'pull_dim' in parameter file WARNING 3 [file production_prm.mdp, line unknown]: Unknown or double left-hand 'pull_nstxout' in parameter file WARNING 4 [file production_prm.mdp, line unknown]: Unknown or double left-hand 'pull_nstfout' in parameter file WARNING 5 [file production_prm.mdp, line unknown]: Unknown or double left-hand 'pull_ngroups' in parameter file WARNING 6 [file production_prm.mdp, line unknown]: Unknown or double left-hand 'pull_group0' in parameter file WARNING 7 [file production_prm.mdp, line unknown]: Unknown or double left-hand 'pull_group1' in parameter file WARNING 8 [file production_prm.mdp, line unknown]: Unknown or double left-hand 'pull_rate1' in parameter file WARNING 9 [file production_prm.mdp, line unknown]: Unknown or double left-hand 'pull_group2' in parameter file WARNING 10 [file production_prm.mdp, line unknown]: Unknown or double left-hand 'pull_rate2' in parameter file ....... It appears that grompp doesnot recognize any of these keywords... Does anybody can help? Thank you Andrei _______________________________________________ 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php