[gmx-users] multiplicity for qmmm simulations

[Pradip Biswas]

Hi Jorge,

Sorry, I missed you mail earlier.

As per the distributed qmmm version, part of the QM information are being
fed through the Gromacs mdp file and part through the CPMD_inp.tmpl file.

Please specify your QM charge and multiplicity in the CPMD_inp.tmpl file.

P.Biswas


On Sun, Oct 24, 2010 at 9:34 AM, <jorge_quintero at ciencias.uis.edu.co> wrote:

> 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
>
> --
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