[gmx-users] multiplicity for qmmm simulations
biswas.pk at gmail.com
Wed Nov 10 04:32:54 CET 2010
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.
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:
> 31.9000000 1.6028213 1.0937304 0.0 0.0 0.0
> I appreciate your support!
> Jorge R. Quintero
> Universidad Industrial de Santander
> Bucaramanga, Santander - Colombia
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