Re: [gmx-users] using mdrun in the supercomputer

2009-12-31 Thread Mark James Abraham
On 01/01/10, Asmaa Elsheshiny wrote:Dear gromacs users,I tried to make MD simulation using mdrun in the super computer by using the following script:#!/bin/sh#$  -cwd  –V#$  -l h_rt=1:00:00#$  -pe mx* 4export  DO_PARALLEL=”/usr/local/sge6.0/mpi/myrinet/sge_mpirun”export  gromacs=/apps/gromacs/64/3

Re: [gmx-users] using mdrun in the supercomputer

2009-12-31 Thread Justin A. Lemkul
Asmaa Elsheshiny wrote: Dear gromacs users, I tried to make MD simulation using mdrun in the super computer by using the following script: #!/bin/sh #$ -cwd –V #$ -l h_rt=1:00:00 #$ -pe mx* 4 export DO_PARALLEL=”/usr/local/sge6.0/mpi/myrinet/sge_mpirun” export gromacs=/apps/gromacs/64/3.

[gmx-users] using mdrun in the supercomputer

2009-12-31 Thread Asmaa Elsheshiny
Dear gromacs users, I tried to make MD simulation using mdrun in the super computer by using the following script: #!/bin/sh #$ -cwd –V #$ -l h_rt=1:00:00 #$ -pe mx* 4 export DO_PARALLEL=”/usr/local/sge6.0/mpi/myrinet/sge_mpirun” export gromacs=/apps/gromacs/64/3.3.1-ffamber20080701/bin $ DO