settings.ini

# MM
do_elec_screen = "y"    # whether to calculate electrostatic screening
do_inter_entropy = "y"  # whether to calculate interaction entropy
radius_type = 3         # radius type of atoms (0:ff, 1:amber, 2:Bondi, 3:mBondi, 4:mBondi2), default: mBondi
radius_default = 1.5    # default atom radius for LJ parameters (A), if radius not available (only useful when radType=0)
r_cutoff = 0            # atom distance cutoff (in A), 0: infinity
fix_pbc  = "y"          # whether to fix periodic boundary conditions

# calculations
mm = "y"                # whether to calculate MM energy
pbsa = "y"              # whether to calculate PBSA energy
gmx_path = "gmx"        # Path of Gromacs, if "built-in", then programs/gmx/win/gmx.exe will be used (windows only)
apbs_path = "built-in"  # Path of APBS, if "built-in", then programs/apbs/(win|linux)/apbs[.exe] will be used

# apbs
cfac = 1.5              # Factor to expand mol-dim to get coarse grid dim
fadd = 5                # Amount added to mol-dim to get fine grid dim (A)
df = 0.5                # The desired fine mesh spacing (A)

# other
pymol_path = "pymol"    # Path of PyMOL

# run parameters
n_kernels = 16          # Number of threads for parellel
debug_mode = "y"        # whether to preserve intermediate files
last_opened = "/run/media/Programs/s_mmpbsa/examples/Protein_Ligand/md.tpr"