Hi I tried to use the cpmd-gmx interface with the files in the qmmm-examples folder. I'm able to run grompp but when i Try to run mdrun i can get this message: CPMD calcualtion only supported with CPMD. I tested the two programs indipendently and they seem to work fine. I put all the requested files in the folder a .gro file, .top, CPMD_inp.tmpl and pseudopotentials.
I used this input file: title = 2h2o cpp = /usr/bin/cpp constraints = none integrator = l-bfgs ;integrator = steep dt = 0.002 ; ps ! nsteps = 1000 nstlist = 0 ns_type = simple pbc = no rlist = 0.0 rcoulomb = 0.0 rvdw = 0.0 coulombtype = cut-off QMMM = yes QMmethod = CPMD QMMMscheme = normal QMMM-grps = QM QMbasis = STO-3G planewavecutoff = 90 qmmmcoul_cutoff = 40 qmbox_cpmd = 18.0 18.0 18.0 ; ; Energy minimizing stuff ; emtol = 3.0 emstep = 0.01 Can anybody help me? Thanks Jacopo _______________________________________________ gmx-users mailing list [email protected] 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
