[gmx-users] multiplicity for qmmm simulations

[jorge_quintero at ciencias.uis.edu.co]

Dear gmx-users

I have tried to perfomed some simulations about protein dynamics, including
one copper ion around the protein by Gromacs/CPMD.  However, when I put
the multiplicity value in the input file is ok, but in the CPMD_inp.run
file doesn't appear.  These are my files:


em.mdp: I printed the qmmm options.  the rest is omitted

QMMM                =  yes
QMmethod            =  CPMD
QMMMscheme          =  normal
QMMM-grps           =  QM
QMbasis             =  STO-3G
planewavecutoff     =  10
qmmmcoul_cutoff     =  10
qmbox_cpmd          =  31.9000   51.1300   34.8900
QMcharge            =  2
QMmult              =  2

the CPMD_inp.run file:

&SYSTEM
SYMMETRY
0
CELL
  31.9000000    1.6028213    1.0937304    0.0  0.0  0.0
CUTOFF
10
CHARGE
2
&END


I appreciate your support!

-- 
Jorge R. Quintero
Universidad Industrial de Santander
Bucaramanga, Santander - Colombia