How did you compile Gromacs? Did you use the "--with-qmmm-cpmd" flag?
On Feb 6, 2008 6:35 PM, <[EMAIL PROTECTED]> wrote: > 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 >
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