marius.s.retegan at gmail.com
Thu Feb 7 09:52:15 CET 2008
How did you compile Gromacs? Did you use the "--with-qmmm-cpmd" flag?
On Feb 6, 2008 6:35 PM, <jacopo.sgrignani at unifi.it> wrote:
> 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
> 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
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