On Wed, Jan 6, 2016 at 2:48 AM, Pallavi Mohanty <pallavipmohanty.gmail.com>
wrote:
> Dear Amber Users,
> I am trying to run MMPBSA with an intention to calculate binding free
> energy of a protein-protein complex in amber v.14. The input file was :
> &general
> startframe=1, endframe=500, verbose=1, search_path=1
> # entropy=1,
> /
> &gb
> igb=2, saltcon=0.100
> /
> &pb
> istrng=0.100,
> /
> And the script was :
> #! /bin/bash
> #$ -cwd
> #$ -S /bin/bash
> #$ -e err.$JOB_ID.$JOB_NAME
> #$ -o out.$JOB_ID.$JOB_NAME
> #$ -pe mpi 16
> source /etc/profile
> #export AMBERHOME=/opt/amber14/amber14/bin/
>
Why did you comment this line out? If you remove the # in the line above,
it should work.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Jan 06 2016 - 04:30:04 PST
