[gmx-users] gmx-cpmd

[Marius Retegan]

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:

> 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
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