[gmx-users] Hessian Matrix

[#ZHAO LINA#]

Hi everyone,

I tried to use mdrun to get the .mtx file, but it does not work, I mean...no mtx file output.
Below is the command I used in the scripts of my last two trial.

1)
## To run on 16 cpus
#PBS -l nodes=2:ppn=8

## program to run
mpirun -np $NCPUS mdrun_mpi -mtx em.mtx -deffnm em 

2)
## program to run
mpirun -np $NCPUS mdrun_mpi -s em.tpr -mtx em.mtx 

Thanks and best,

lina
-------------- next part --------------
A non-text attachment was scrubbed...
Name: winmail.dat
Type: application/ms-tnef
Size: 2479 bytes
Desc: not available
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100203/1168d4c0/attachment.bin>