Dear amber users,
I am using AMBER 10.
I am trying to run mmpbsa.pl script on a cluster machine using MPI.
When i run my PBS file i get the following error:
/users/health/emikros/amber10//exe/sander -O -i sanmin_com.in -o sanmin_com.1.out -c /users/health/emikros/NMODE/snapshot_com.crd.1 -p /users/health/emikros/NMODE/era_ago_gen_com.prmtop -r sanmin_com.1.restrt not running properly
As you can see i need to give the EXACT path for all files when runing sander. The prmtop and crd files have the correct path because i defined them on binding_energy.mmpbsa script.
So, how can i define the exact path for all input and output files?
Also how can i define to use sander.MPI instead of sander?
Thanks for your time,
Dr. George Lamprinidis
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Received on Fri Oct 01 2010 - 02:00:04 PDT
