settings.ini

# MM
screen_method = 1       # Electrostatic screening method, 0: no screening, 1: Ding's method, 2: Supernova's method
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

# programs
gmx_path = "gmx"        # Path of Gromacs, if "built-in", then programs/gmx/win/gmx.exe will be used (windows only)
pbsa_kernel = "apbs"    # leave empty if do not want to do PBSA calculations

# apbs
apbs_path = "built-in"  # Path of APBS, if "built-in", then programs/apbs/(win|linux)/apbs[.exe] will be used
cfac = 3                # Factor to expand mol-dim to get coarse grid dim
fadd = 10               # Amount added to mol-dim to get fine grid dim (A)
df = 0.5                # The desired fine mesh spacing (A)

# delphi
delphi_path = "built-in"    # Path of Delphi, if "built-in", then programs/delphi/linux/delphi will be used

# charge method
chg_m = 0               # Charge calculation method, 0: antechamber, 1: gaussian

# other
pymol_path = "pymol"    # Path of PyMOL
antechamber_path = "antechamber"    # Path of antechamber
sobtop_path = "built-in"    # Path of Sobtop program
gaussian_path = "/run/media/Programs/g16/g16"    # Path of Gaussian
multiwfn_path = "/run/media/Programs/Multiwfn_3.8_dev_bin_Linux_noGUI/Multiwfn"    # Path of Multiwfn

# run parameters
n_kernels = 16          # Number of threads for parellel
debug_mode = "y"        # whether to preserve intermediate files
last_opened = "/run/media/Enzyme/WTF/PengXin/receptor/A-amylase_prep.pdbqt"