Dear all,
I wanted to know if while running cpptraj in a hpc cluster, how should we
give the command lines?
we do give the whole line while submitting production pmemd.cuda -O -i
min.in -o min.out -p prit.prmtop -c prot.inpcrd -r prot.rst7
In cpptraj would it be enough to give the line
cpptraj -i traj.in
With the traj.in containing the following lines:
parm prot.prmtop
trajin prod.nc
reference equil.rst7
rms reference out ligand_500ns.rms :1
--
Jenny R.S
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Received on Wed Jun 02 2021 - 08:30:02 PDT
