[gmx-users] gmx-cpmd

[jacopo.sgrignani at unifi.it]

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