default_parameters.h
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上传日期:2022-04-05
资源大小:153k
文件大小:7k
- char *param_string_4_0[MAX_LINES] = {
- "FE_coeff_vdW 0.1560n",
- "FE_coeff_hbond 0.0974n",
- "FE_coeff_estat 0.1465n",
- "FE_coeff_desolv 0.1159n",
- "FE_coeff_tors 0.2744n",
- "atom_par H 2.00 0.020 0.0000 0.00051 0.0 0.0 0 -1 -1 3 # Non H-bonding Hydrogenn",
- "atom_par HD 2.00 0.020 0.0000 0.00051 0.0 0.0 2 -1 -1 3 # Donor 1 H-bond Hydrogenn",
- "atom_par HS 2.00 0.020 0.0000 0.00051 0.0 0.0 1 -1 -1 3 # Donor S Spherical Hydrogenn",
- "atom_par C 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Non H-bonding Aliphatic Carbonn",
- "atom_par A 4.00 0.150 33.5103 -0.00052 0.0 0.0 0 -1 -1 0 # Non H-bonding Aromatic Carbonn",
- "atom_par N 3.50 0.160 22.4493 -0.00162 0.0 0.0 0 -1 -1 1 # Non H-bonding Nitrogenn",
- "atom_par NA 3.50 0.160 22.4493 -0.00162 1.9 5.0 4 -1 -1 1 # Acceptor 1 H-bond Nitrogenn",
- "atom_par NS 3.50 0.160 22.4493 -0.00162 1.9 5.0 3 -1 -1 1 # Acceptor S Spherical Nitrogenn",
- "atom_par OA 3.20 0.200 17.1573 -0.00251 1.9 5.0 5 -1 -1 2 # Acceptor 2 H-bonds Oxygenn",
- "atom_par OS 3.20 0.200 17.1573 -0.00251 1.9 5.0 3 -1 -1 2 # Acceptor S Spherical Oxygenn",
- "atom_par F 3.09 0.080 15.4480 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Fluorinen",
- "atom_par Mg 1.30 0.875 1.5600 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Magnesiumn",
- "atom_par MG 1.30 0.875 1.5600 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Magnesiumn",
- "atom_par P 4.20 0.200 38.7924 -0.00110 0.0 0.0 0 -1 -1 5 # Non H-bonding Phosphorusn",
- "atom_par SA 4.00 0.200 33.5103 -0.00214 2.5 1.0 5 -1 -1 6 # Acceptor 2 H-bonds Sulphurn",
- "atom_par S 4.00 0.200 33.5103 -0.00214 0.0 0.0 0 -1 -1 6 # Non H-bonding Sulphurn",
- "atom_par Cl 4.09 0.276 35.8235 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Chlorinen",
- "atom_par CL 4.09 0.276 35.8235 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Chlorinen",
- "atom_par Ca 1.98 0.550 2.7700 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Calciumn",
- "atom_par CA 1.98 0.550 2.7700 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Calciumn",
- "atom_par Mn 1.30 0.875 2.1400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Manganesen",
- "atom_par MN 1.30 0.875 2.1400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Manganesen",
- "atom_par Fe 1.30 0.010 1.8400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Ironn",
- "atom_par FE 1.30 0.010 1.8400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Ironn",
- "atom_par Zn 1.48 0.550 1.7000 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Zincn",
- "atom_par ZN 1.48 0.550 1.7000 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Zincn",
- "atom_par Br 4.33 0.389 42.5661 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Brominen",
- "atom_par BR 4.33 0.389 42.5661 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Brominen",
- "atom_par I 4.72 0.550 55.0585 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Iodinen",
- "atom_par Z 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Non H-bonding covalent mapn",
- "atom_par G 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aliphatic Carbon # SFn",
- "atom_par GA 4.00 0.150 33.5103 -0.00052 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aromatic Carbon # SFn",
- "atom_par J 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aliphatic Carbon # SFn",
- "atom_par Q 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aliphatic Carbon # SFn",
- };
- char *param_string_4_1[MAX_LINES] = {
- "FE_coeff_vdW 0.1662n",
- "FE_coeff_hbond 0.1209n",
- "FE_coeff_estat 0.1406n",
- "FE_coeff_desolv 0.1322n",
- "FE_coeff_tors 0.2983n",
- "atom_par H 2.00 0.020 0.0000 0.00051 0.0 0.0 0 -1 -1 3 # Non H-bonding Hydrogenn",
- "atom_par HD 2.00 0.020 0.0000 0.00051 0.0 0.0 2 -1 -1 3 # Donor 1 H-bond Hydrogenn",
- "atom_par HS 2.00 0.020 0.0000 0.00051 0.0 0.0 1 -1 -1 3 # Donor S Spherical Hydrogenn",
- "atom_par C 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Non H-bonding Aliphatic Carbonn",
- "atom_par A 4.00 0.150 33.5103 -0.00052 0.0 0.0 0 -1 -1 0 # Non H-bonding Aromatic Carbonn",
- "atom_par N 3.50 0.160 22.4493 -0.00162 0.0 0.0 0 -1 -1 1 # Non H-bonding Nitrogenn",
- "atom_par NA 3.50 0.160 22.4493 -0.00162 1.9 5.0 4 -1 -1 1 # Acceptor 1 H-bond Nitrogenn",
- "atom_par NS 3.50 0.160 22.4493 -0.00162 1.9 5.0 3 -1 -1 1 # Acceptor S Spherical Nitrogenn",
- "atom_par OA 3.20 0.200 17.1573 -0.00251 1.9 5.0 5 -1 -1 2 # Acceptor 2 H-bonds Oxygenn",
- "atom_par OS 3.20 0.200 17.1573 -0.00251 1.9 5.0 3 -1 -1 2 # Acceptor S Spherical Oxygenn",
- "atom_par F 3.09 0.080 15.4480 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Fluorinen",
- "atom_par Mg 1.30 0.875 1.5600 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Magnesiumn",
- "atom_par MG 1.30 0.875 1.5600 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Magnesiumn",
- "atom_par P 4.20 0.200 38.7924 -0.00110 0.0 0.0 0 -1 -1 5 # Non H-bonding Phosphorusn",
- "atom_par SA 4.00 0.200 33.5103 -0.00214 2.5 1.0 5 -1 -1 6 # Acceptor 2 H-bonds Sulphurn",
- "atom_par S 4.00 0.200 33.5103 -0.00214 0.0 0.0 0 -1 -1 6 # Non H-bonding Sulphurn",
- "atom_par Cl 4.09 0.276 35.8235 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Chlorinen",
- "atom_par CL 4.09 0.276 35.8235 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Chlorinen",
- "atom_par Ca 1.98 0.550 2.7700 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Calciumn",
- "atom_par CA 1.98 0.550 2.7700 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Calciumn",
- "atom_par Mn 1.30 0.875 2.1400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Manganesen",
- "atom_par MN 1.30 0.875 2.1400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Manganesen",
- "atom_par Fe 1.30 0.010 1.8400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Ironn",
- "atom_par FE 1.30 0.010 1.8400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Ironn",
- "atom_par Zn 1.48 0.550 1.7000 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Zincn",
- "atom_par ZN 1.48 0.550 1.7000 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Zincn",
- "atom_par Br 4.33 0.389 42.5661 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Brominen",
- "atom_par BR 4.33 0.389 42.5661 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Brominen",
- "atom_par I 4.72 0.550 55.0585 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Iodinen",
- "atom_par Z 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Non H-bonding covalent mapn",
- "atom_par G 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aliphatic Carbon # SFn",
- "atom_par GA 4.00 0.150 33.5103 -0.00052 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aromatic Carbon # SFn",
- "atom_par J 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aliphatic Carbon # SFn",
- "atom_par Q 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aliphatic Carbon # SFn",
- };
- // EOF