fep_memory_estimation.py Command Help

Command: $SCHRODINGER/run -FROM scisol fep_memory_estimation.py

usage: fep_memory_estimation.py [-h] [-num-lambdas NUM_LAMBDAS]
                                [-num-atoms NUM_ATOMS] [-fep-type FEP_TYPE]

options:
  -h, --help            show this help message and exit
  -num-lambdas NUM_LAMBDAS, -l NUM_LAMBDAS
                        Number of lambdas (replica) that will be used in the
                        fep calculation
  -num-atoms NUM_ATOMS, -n NUM_ATOMS
                        Number of atoms in the fully solvated system
  -fep-type FEP_TYPE    FEP type, one of: prm_protein_binding
                        prm_ligand_binding prm_thermostability prm_stability
                        protein_selectivity covalent_ligand small_molecule
                        metalloprotein ligand_selectivity absolute_binding
                        solubility lambd_prm_protein_binding
                        lambd_prm_ligand_binding lambd_prm_thermostability