MMGBSA needs "ante-MMPBSA.py" to generate the input files,
It takes some time because it's a python script, and could be easly done in parallel.
In addition, post-processing MD simulations of a SINGLE system, one may benefit from MMGBSA.py.MPI
The solution could be the same as always: echo all commands, including "cd ${RUNDIR}/${LIGAND}" into a "mmpbsa.xargs" file then running them all according to the number of available CPUs.
MMGBSA needs "ante-MMPBSA.py" to generate the input files,
It takes some time because it's a python script, and could be easly done in parallel.
In addition, post-processing MD simulations of a SINGLE system, one may benefit from MMGBSA.py.MPI
The solution could be the same as always: echo all commands, including "cd ${RUNDIR}/${LIGAND}" into a "mmpbsa.xargs" file then running them all according to the number of available CPUs.