gmx_MMPBSA_test

$ gmx_MMPBSA_test -h
usage: gmx_MMPBSA_test [-h] [-v] 
       [-t [{0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,101} [{0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,101} ...]]]
       [-f FOLDER] [-r] [-ng] [-n NUM_PROCESSORS] [-j NUM_CONCURRENT]

This program is part of gmx_MMPBSA and will allow you to run various gmx_MMPBSA examples easily.

optional arguments:
  -h, --help            show this help message and exit
  -v, --version         show program's version number and exit

Test options:
  -t [{0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,101} [{0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,101} ...]]
                        The level the test is going to be run at. Multiple systems and analysis can be run at the same 
                        time.
                              Nr. of Sys  
                        * 0      23     All -- Run all examples (Can take a long time!!!)
                        * 1      12     Minimal -- Does a minimal test with a set of systems and analyzes
                                        that show that gmx_MMPBSA runs correctly. Only exclude 3drism, nmode
                                        protein-ligand MT because take a long time or are redundant
                        * 2       9     Fast -- Only the calculations that take a short time are run (Default)
                        [Systems]:
                             Slow Frames
                        * 3    . | 10   Protein-Ligand (Single trajectory approximation)
                        * 4    . | 10   Protein-Protein
                        * 5    . | 10   Protein-DNA
                        * 6    x |  4   Protein-Membrane
                        * 7    . | 10   Protein-Glycan
                        * 8    x |  4   Metalloprotein-Peptide
                        * 9    . | 10   Protein-DNA-RNA-IONs-Ligand
                        * 10   x |  4   Protein-Ligand (CHARMM force field)
                        * 11   x |  4   Protein-ligand complex in membrane with CHARMMff 
                        [Analysis]:
                             Slow Frames
                        * 12   . | 10   Alanine Scanning
                        * 13   . | 10   Stability calculation
                        * 14   . | 10   Decomposition Analysis
                        * 15   . | 16   Interaction Entropy approximation
                        * 16   . | 10   Protein-Ligand (Multiple trajectory approximation)
                        * 17   x |  4   Entropy calculation using Normal Mode approximation 
                        * 18   x |  4   Calculations using 3D-RISM approximation
                        * 19          C2 Entropy approximation
                        * 20          LPB Calculation
                        * 21          NLPB Calculation
                        * 22          Protein-Ligand_LPH (CHARMM force field)
                        * 23          QM/MMGBSA Calculation
                        * 24          GBNSR6 Calculation
                        * 25     |  5 AMBER input files
  -f FOLDER, --folder FOLDER
                        Defines the folder to store all data
  -r, --reuse           Defines the existing test forlder will be reuse
  -ng, --nogui          No open gmx_MMPBSA_ana after all calculations finished
  -n NUM_PROCESSORS, --num_processors NUM_PROCESSORS
                        Defines the number of processor cores you want to use with MPI per calculation. If the number 
                        of frames is less than the number of cpus defined, the calculation will be performed with 
                        the number of processors = number of frames.
  -j NUM_CONCURRENT, --num_concurrent NUM_CONCURRENT
                        Defines the number of examples to run concurrently. Each example can use up to
                        --num_processors MPI ranks, so the total rank count can be -j * -n.


gmx_MMPBSA is an effort to implement the GB/PB and others calculations in GROMACS. 
Based on MMPBSA.py (version 16.0) and AmberTools20