On Fri, Jun 15, 2012 at 7:05 PM, Delwar Hossain <hossaind2004.yahoo.com>wrote:
> Hi,
> Iwant to use this script as given in the amber tutorial.
> #!/bin/sh#PBS -N rasraf_parallel#PBS -o parallel.out#PBS -e
> parallel.err#PBS -m abe#PBS -M email.address.com#PBS -q brute#PBS -l
> nodes=1:node:ppn=4#PBS -l pmem=900mbcd $PBS_O_WORKDIRmpirun -np 4
> MMPBSA.py.MPI -O -i mmpbsa.in -o FINAL_RESULTS_MMPBSA.dat -sp
> ras-raf_solvated.prmtop \ -cp ras-raf.prmtop -rp ras.prmtop -lp
> raf.prmtop -y bigprod.mdcrd > progress.log 2>&1
> I have 20 different x.mdcrd file. But I do not know how to chnge -y
> bigprod.mdcrd so all the 20 files can read. I used -y *.mdcrd. but it odes
> not work.
>
"It does not work" does not provide us with enough information to diagnose
(no error message either). You can specify all of trajectories explicitly
after -y (e.g.
-y bigprod.mdcrd bigprod2.mdcrd bigprod3.mdcrd
It's possible the shell is not appropriately globbing the "*.mdcrd", but
with no error message we can't help.
All the best,
Jason
I therefore request you to help me regarding this issue.
> Thank you.
> Sincerely,
> Delwar Hossain
> NDSU, Fargo
> ND 50108
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> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Fri Jun 15 2012 - 20:30:02 PDT
