Hello all,
While Running pmemd.cuda.MPI I am not able to use -A option which is, as
per AMBER16 manual, is the option for appending to the existing output
files. It says:
-- unknown flag:
-A
usage: pmemd [-O] -i mdin -o mdout -p prmtop -c inpcrd -r restrt
[-ref refc -x mdcrd -v mdvel -frc mdfrc -e mden -inf mdinfo
-l logfile]
[-ng numgroups -groupfile groupfile -rem remd_method]
[-amd amdlog_name -gamd gamdlog_name -scaledMD
scaledMDlog_name -suffix output_files_suffix]
I want to restart the run from the last .rst file generated.
To be more specific, I would like to know how to change my command from:
pmemd.cuda.MPI -O -i run.mdin -p run.parm7 -c run-prev.rst -r run.rst -o
run.out -x run.nc
to a command which restart my simulation? what changes should I do on
run.mdin, run-prev.rst and run.rst so that I can resume run.out and run.nc ?
*MIDHUN K MADHU*
Ph.D Student
Dept. of Biological Sciences
IISER Bhopal
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Received on Sun May 20 2018 - 06:00:12 PDT
