*My cmd line:*
mpirun -n 8 /home/satpati4/amber18/bin/MMPBSA.py -O -i
mmpbsa_per_res_decomp.in -o FINAL_RESULTS_MMPBSA.dat -do
FINAL_DECOMP_MMPBSA.dat -sp com_ex.prmtop -cp com_im.prmtop -rp
protein.prmtop -lp ligand.prmtop -y prod10.mdcrd
On Wed, Oct 16, 2019 at 3:04 PM Bill Ross <ross.cgl.ucsf.edu> wrote:
> Try 'grep amber.sh xxx' from whatever your shell startup file is.
>
> If further help is needed, please show your cmd line for running the tests.
>
> Bill
>
> On 10/16/19 2:23 AM, Airy Sanjeev wrote:
> > Dear Amber User,
> >
> > I tried running MMPBSA script but I am getting the following error.
> Please
> > suggest me how to rectify my problem.
> >
> > *ImportError: Could not import Amber Python modules. Please make sure you
> > have sourced
> > /home/apps/iitg/AMBER18/parallel-cpu/amber18//
> amber.sh/amber.sh/amber.sh/amber.sh/amber.sh
> > <http://amber.sh/amber.sh/amber.sh/amber.sh/amber.sh> (if you are using
> > sh/ksh/bash/zsh) or
> > /home/apps/iitg/AMBER18/parallel-cpu/amber18//
> amber.sh/amber.sh/amber.sh/amber.sh/amber.csh
> > <http://amber.sh/amber.sh/amber.sh/amber.sh/amber.csh> (if you are using
> > csh/tcsh)*
> >
>
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> http://lists.ambermd.org/mailman/listinfo/amber
>
--
with best regards,
Airy Sanjeev, PhD
Post Doctoral Fellow
Indian Institute of Technology Guwahati, Guwahati
Assam-781039, India
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Received on Wed Oct 16 2019 - 03:00:03 PDT
