Hi Gireesh,
Please attach your output of mdrun, qmoutput.out and qm_cpmd.out.
I suspect you are having this problem from reading the qmoutput.out;
If the corresponding values are zero there then the problem is in the
writing of qmoutput.out. Please also let me know whether you are
using single or double precision for Gromacs and what kind of system
(computer) you are using. These will help to sort out the problem.
pb.
[EMAIL PROTECTED] wrote: -----Please attach your output of mdrun, qmoutput.out and qm_cpmd.out.
I suspect you are having this problem from reading the qmoutput.out;
If the corresponding values are zero there then the problem is in the
writing of qmoutput.out. Please also let me know whether you are
using single or double precision for Gromacs and what kind of system
(computer) you are using. These will help to sort out the problem.
pb.
To: [email protected]
From: Gireesh M Krishnan <[EMAIL PROTECTED]>
Sent by: [EMAIL PROTECTED]
Date: 02/07/2007 04:59AM
Subject: [gmx-users] problems with QM/MM in gromacs-CPMD
Dear gromacs users,
I wanted to run a QM/MM calculation in gromacs. we
have installed the Gromacs-CPMD interface in our
system. In order to make a test run, i tried to run
one of the examples provided- ie. energy minimization
of H2O dimer. I have chosen the top, gro, mdp files
given and tried to run. also I have the bond type of
QM atoms to 5 in the topology file. though program
seemed finished successfully, but in the 'qm_cpmd.out'
file the QM forces have been written as all zero! it
printed as follows
Printing QM forces on QM atoms in A.U.
3 0.000000 0.000000 0.000000
4 0.000000 0.000000 0.000000
5 0.000000 0.000000 0.000000
QM-Energies: internal = 0.000000, external = 0.000000
Printing QM/MM forces on inner layer atoms in AU
0 0.000000 0.000000 0.000000
1 0.000000 0.000000 0.000000
2 0.000000 0.000000 0.000000
QM & QM/MM forces after qm-call in KJ/mol/nm
0 0.000000 0.000000 0.000000
1 0.000000 0.000000 0.000000
2 0.000000 0.000000 0.000000
3 0.000000 0.000000 0.000000
4 0.000000 0.000000 0.000000
5 0.000000 0.000000 0.000000
from this output can anyone speculate what might have
gone wrong? any advice or suggestion will be very much
helpful..
thanks in advance
Gireesh
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