carbo10noEhb.gpf Page 1 of 1
receptor proteinhx.pdbqs #macromolecule gridfld proteinhx.CARB.fld #grid_data_file npts 70 70 70 #num.grid points in xyz spacing .375 #spacing (Angstroms)
gridcenter 33.184 18.494 3.769 #xyz-coordinates or "auto" types CNOHX #atom type names
smooth 0.500 #store minimum energy within radius (Angstroms) map proteinhx.CARB.C.map #filename of grid map
nbp_coeffs 93794.53 83.11 12 6 #C-C_non_bond_parameters/Cn, nbp_coeffs 44968.43 57.73 12 6 #C-N_non_bond_parameters/Cn, nbp_coeffs 43400.74 46.71 12 6 #C-O_non_bond_parameters/Cn, nbp_coeffs 115655.05 108.81 12 6 #C-S_non_bond_parameters/Cn, nbp_coeffs 6530.13 16.72 12 6 #C-H_non_bond_parameters/Cn, nbp_coeffs 6530.13 16.72 12 6 #C-X_non_bond_parameters/Cn, nbp_coeffs 21957.9 46.58 12 6 #C-M_non_bond_parameters/Cn, nbp_coeffs 44968.43 57.73 12 6 #C-n_non_bond_parameters/Cn, sol_par 12.77 4.00 #C atomic fragmental volume, solvation param.
constant 0.000 #C grid map constant energy
map proteinhx.CARB.N.map #filename of grid map
nbp_coeffs 44968.43 57.73 12 6 #N-C_non_bond_parameters/Cn, nbp_coeffs 19667.74 40.3 12 6 #N-N_non_bond_parameters/Cn, nbp_coeffs 18422.13 32.86 12 6 #N-O_non_bond_parameters/Cn, nbp_coeffs 53147.18 76.42 12 6 #N-S_non_bond_parameters/Cn, nbp_coeffs 2881.2 11.5 12 6 #N-H_non_bond_parameters/Cn, nbp_coeffs 2881.2 11.5 12 6 #N-X_non_bond_parameters/Cn, nbp_coeffs 9346.54 26.63 12 6 #N-M_non_bond_parameters/Cn, nbp_coeffs 19667.74 40.3 12 6 #N-n_non_bond_parameters/Cn, sol_par 0.00 0.00 #O atomic fragmental volume, solvation param.
constant 0.000 #O grid map constant energy
map proteinhx.CARB.O.map #filename of grid map
nbp_coeffs 43400.74 46.71 12 6 #O-C_non_bond_parameters/Cn, nbp_coeffs 18422.16 32.86 12 6 #O-N_non_bond_parameters/Cn, nbp_coeffs 16994.07 27.17 12 6 #O-O_non_bond_parameters/Cn, nbp_coeffs 49809.71 62.99 12 6 #O-S_non_bond_parameters/Cn, nbp_coeffs 4277.26 1349.91 12 10 #O-H_non_bond_parameters/Cn, nbp_coeffs 2868.38 9.14 12 6 #O-X_non_bond_parameters/Cn, nbp_coeffs 9346.54 26.63 12 6 #O-M_non_bond_parameters/Cn, nbp_coeffs 18422.16 32.86 12 6 #O-n_non_bond_parameters/Cn, sol_par 0.00 0.00 #O atomic fragmental volume, solvation param.
constant 0.000 #O grid map constant energy
map proteinhx.CARB.H.map #filename of grid map
nbp_coeffs 6530.13 16.72 12 6 #H-C_non_bond_parameters/Cn, nbp_coeffs 2881.2 11.5 12 6 #H-N_non_bond_parameters/Cn, nbp_coeffs 4277.26 1349.91 12 10 #H-O_non_bond_parameters/Cn, nbp_coeffs 150397.52 20052.81 12 10 #H-S_non_bond_parameters/Cn, nbp_coeffs 140.66 3.44 12 6 #H-H_non_bond_parameters/Cn, nbp_coeffs 140.66 3.44 12 6 #H-X_non_bond_parameters/Cn, nbp_coeffs 850.34 9.48 12 6 #H-M_non_bond_parameters/Cn, nbp_coeffs 2881.2 11.5 12 6 #H-n_non_bond_parameters/Cn, sol_par 0.00 0.0000 #H atomic fragmental volume, solvation param.
constant 0.000 #H grid map constant energy map proteinhx.CARB.X.map
