atomes 1.1.16
atomes: an atomic scale modeling tool box
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force_fields.h
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1/* This file is part of the 'atomes' software
2
3'atomes' is free software: you can redistribute it and/or modify it under the terms
4of the GNU Affero General Public License as published by the Free Software Foundation,
5either version 3 of the License, or (at your option) any later version.
6
7'atomes' is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY;
8without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
9See the GNU General Public License for more details.
10
11You should have received a copy of the GNU Affero General Public License along with 'atomes'.
12If not, see <https://www.gnu.org/licenses/>
13
14Copyright (C) 2022-2024 by CNRS and University of Strasbourg */
15
22/*
23* This header file: 'force_fields.h'
24*
25* Contains:
26
27 - Variable declarations for the creation of the force field database
28
29*/
30
31#ifndef FORCE_FIELDS_H_
32#define FORCE_FIELDS_H_
33/*
34 Amber force fields
35*/
36
37// amber94
38extern int amber94_objects[14];
39extern int amber94_dim[14];
40extern char * amber94_atoms[2][4];
41extern char * amber94_equi[2][15];
42extern char * amber94_bonds[83][5];
43extern char * amber94_angles[191][6];
44extern char * amber94_dihedrals[81][9];
45extern char * amber94_impropers[31][8];
46extern char * amber94_vdw[34][4];
47// amber96
48extern int amber96_objects[14];
49extern int amber96_dim[14];
50extern char * amber96_atoms[2][4];
51extern char * amber96_equi[2][15];
52extern char * amber96_bonds[83][5];
53extern char * amber96_angles[191][6];
54extern char * amber96_dihedrals[81][9];
55extern char * amber96_impropers[31][8];
56extern char * amber96_vdw[35][4];
57// amber98
58extern int amber98_objects[14];
59extern int amber98_dim[14];
60extern char * amber98_atoms[2][4];
61extern char * amber98_equi[2][15];
62extern char * amber98_bonds[83][5];
63extern char * amber98_angles[191][6];
64extern char * amber98_dihedrals[83][9];
65extern char * amber98_impropers[31][8];
66extern char * amber98_vdw[35][4];
67// amber99
68extern int amber99_objects[14];
69extern int amber99_dim[14];
70extern char * amber99_atoms[2][5];
71extern char * amber99_equi[2][15];
72extern char * amber99_bonds[116][5];
73extern char * amber99_angles[281][6];
74extern char * amber99_dihedrals[164][9];
75extern char * amber99_impropers[38][8];
76extern char * amber99_vdw[42][4];
77
78/*
79 CHARMM force fields
80*/
81
82// CHARMM-charmm22_prot
83extern int charmm22_prot_objects[14];
84extern int charmm22_prot_dim[14];
85extern char * charmm22_prot_atoms[47][5];
86extern char * charmm22_prot_bonds[122][5];
87extern char * charmm22_prot_angles[324][8];
88extern char * charmm22_prot_dihedrals[445][8];
89extern char * charmm22_prot_impropers[34][8];
90extern char * charmm22_prot_vdw[47][6];
91// CHARMM-charmm22_prot_metals
92extern int charmm22_prot_metals_objects[14];
93extern int charmm22_prot_metals_dim[14];
94extern char * charmm22_prot_metals_atoms[98][5];
95extern char * charmm22_prot_metals_bonds[139][5];
96extern char * charmm22_prot_metals_angles[345][8];
97extern char * charmm22_prot_metals_dihedrals[452][8];
98extern char * charmm22_prot_metals_impropers[43][8];
99extern char * charmm22_prot_metals_vdw[98][6];
100// CHARMM-charmm35_ethers
101extern int charmm35_ethers_objects[14];
102extern int charmm35_ethers_dim[14];
103extern char * charmm35_ethers_atoms[13][5];
104extern char * charmm35_ethers_bonds[22][5];
105extern char * charmm35_ethers_angles[55][8];
106extern char * charmm35_ethers_dihedrals[106][8];
107extern char * charmm35_ethers_vdw[13][6];
108// CHARMM-charmm36_carb
109extern int charmm36_carb_objects[14];
110extern int charmm36_carb_dim[14];
111extern char * charmm36_carb_atoms[59][5];
112extern char * charmm36_carb_bonds[153][5];
113extern char * charmm36_carb_angles[438][8];
114extern char * charmm36_carb_dihedrals[1354][8];
115extern char * charmm36_carb_impropers[14][8];
116extern char * charmm36_carb_vdw[57][6];
117// CHARMM-charmm36_cgenff
118extern int charmm36_cgenff_objects[14];
119extern int charmm36_cgenff_dim[14];
120extern char * charmm36_cgenff_atoms[163][5];
121extern char * charmm36_cgenff_bonds[506][5];
122extern char * charmm36_cgenff_angles[1561][8];
123extern char * charmm36_cgenff_dihedrals[3937][8];
124extern char * charmm36_cgenff_impropers[125][8];
125extern char * charmm36_cgenff_vdw[156][6];
126// CHARMM-charmm36_lipid
127extern int charmm36_lipid_objects[14];
128extern int charmm36_lipid_dim[14];
129extern char * charmm36_lipid_atoms[29][5];
130extern char * charmm36_lipid_bonds[50][5];
131extern char * charmm36_lipid_angles[131][8];
132extern char * charmm36_lipid_dihedrals[180][8];
133extern char * charmm36_lipid_impropers[4][8];
134extern char * charmm36_lipid_vdw[29][6];
135// CHARMM-charmm36m_prot
136extern int charmm36m_prot_objects[14];
137extern int charmm36m_prot_dim[14];
138extern char * charmm36m_prot_atoms[53][5];
139extern char * charmm36m_prot_bonds[132][5];
140extern char * charmm36m_prot_angles[364][8];
141extern char * charmm36m_prot_dihedrals[706][8];
142extern char * charmm36m_prot_impropers[35][8];
143extern char * charmm36m_prot_vdw[53][6];
144// CHARMM-charmm36_na
145extern int charmm36_na_objects[14];
146extern int charmm36_na_dim[14];
147extern char * charmm36_na_atoms[42][5];
148extern char * charmm36_na_bonds[89][5];
149extern char * charmm36_na_angles[226][8];
150extern char * charmm36_na_dihedrals[502][8];
151extern char * charmm36_na_impropers[15][8];
152extern char * charmm36_na_vdw[42][6];
153// CHARMM-charmm36_prot
154extern int charmm36_prot_objects[14];
155extern int charmm36_prot_dim[14];
156extern char * charmm36_prot_atoms[53][5];
157extern char * charmm36_prot_bonds[132][5];
158extern char * charmm36_prot_angles[364][8];
159extern char * charmm36_prot_dihedrals[705][8];
160extern char * charmm36_prot_impropers[35][8];
161extern char * charmm36_prot_vdw[53][6];
162// CHARMM-charmm_silicates
163extern int charmm_silicates_objects[14];
164extern int charmm_silicates_dim[14];
165extern char * charmm_silicates_atoms[13][5];
166extern char * charmm_silicates_bonds[14][5];
167extern char * charmm_silicates_angles[27][8];
168extern char * charmm_silicates_dihedrals[34][8];
169extern char * charmm_silicates_vdw[13][6];
170
171/*
172 FF force fields
173*/
174
175// Compass
176extern int Compass_objects[14];
177extern int Compass_dim[14];
178extern char * Compass_atoms[45][5];
179extern char * Compass_equivalence[46][7];
180extern char * Compass_bonds[54][7];
181extern char * Compass_angles[94][8];
182extern char * Compass_torsions[95][11];
183extern char * Compass_inversions[22][7];
184extern char * Compass_vdw[46][4];
185extern char * Compass_bond_increments[55][5];
186// PCFF
187extern int PCFF_objects[14];
188extern int PCFF_dim[14];
189extern char * PCFF_atoms[133][5];
190extern char * PCFF_equivalence_auto[108][11];
191extern char * PCFF_equivalence[134][7];
192extern char * PCFF_bonds_auto[627][5];
193extern char * PCFF_bonds[126][7];
194extern char * PCFF_angles_auto[329][6];
195extern char * PCFF_angles[302][8];
196extern char * PCFF_torsions_auto[216][8];
197extern char * PCFF_torsions[492][11];
198extern char * PCFF_inversions[83][7];
199extern char * PCFF_vdw[94][4];
200extern char * PCFF_bond_increments[564][5];
201// CFF91
202extern int CFF91_objects[14];
203extern int CFF91_dim[14];
204extern char * CFF91_atoms[93][5];
205extern char * CFF91_equivalence_auto[97][11];
206extern char * CFF91_equivalence[95][7];
207extern char * CFF91_bonds_auto[667][5];
208extern char * CFF91_bonds[58][7];
209extern char * CFF91_angles_auto[330][6];
210extern char * CFF91_angles[155][8];
211extern char * CFF91_torsions_auto[216][8];
212extern char * CFF91_torsions[294][11];
213extern char * CFF91_inversions[70][7];
214extern char * CFF91_vdw[40][4];
215extern char * CFF91_bond_increments[560][5];
216// CVFF
217extern int CVFF_objects[14];
218extern int CVFF_dim[14];
219extern char * CVFF_atoms[133][5];
220extern char * CVFF_equivalence_auto[123][11];
221extern char * CVFF_equivalence[129][7];
222extern char * CVFF_bonds_auto[776][5];
223extern char * CVFF_morse_bonds[775][6];
224extern char * CVFF_angles_auto[563][6];
225extern char * CVFF_torsions_auto[295][8];
226extern char * CVFF_impropers[41][8];
227extern char * CVFF_vdw[45][4];
228extern char * CVFF_bond_increments[683][5];
229// CVFF_aug
230extern int CVFF_aug_objects[14];
231extern int CVFF_aug_dim[14];
232extern char * CVFF_aug_atoms[172][5];
233extern char * CVFF_aug_equivalence_auto[162][11];
234extern char * CVFF_aug_equivalence[168][7];
235extern char * CVFF_aug_bonds_auto[798][5];
236extern char * CVFF_aug_morse_bonds[752][6];
237extern char * CVFF_aug_angles_auto[640][6];
238extern char * CVFF_aug_torsions_auto[342][8];
239extern char * CVFF_aug_impropers[41][8];
240extern char * CVFF_aug_vdw[86][4];
241extern char * CVFF_aug_bond_increments[717][5];
242// OPLSAAM
243extern int OPLSAAM_objects[14];
244extern int OPLSAAM_dim[14];
245extern char * OPLSAAM_atoms[78][4];
246extern char * OPLSAAM_bonds[159][5];
247extern char * OPLSAAM_angles[437][5];
248extern char * OPLSAAM_dihedrals[1446][7];
249extern char * OPLSAAM_impropers[105][7];
250extern char * OPLSAAM_vdw[78][7];
251// OPLSAAR
252extern int OPLSAAR_objects[14];
253extern int OPLSAAR_dim[14];
254extern char * OPLSAAR_atoms[145][4];
255extern char * OPLSAAR_bonds[242][5];
256extern char * OPLSAAR_angles[593][5];
257extern char * OPLSAAR_dihedrals[2482][7];
258extern char * OPLSAAR_impropers[131][7];
259extern char * OPLSAAR_vdw[145][7];
260#endif
charmm36_cgenff_objects
int charmm36_cgenff_objects[14]
CFF91_objects
int CFF91_objects[14]
charmm36_prot_impropers
char * charmm36_prot_impropers[35][8]
OPLSAAR_dim
int OPLSAAR_dim[14]
amber99_vdw
char * amber99_vdw[42][4]
charmm_silicates_dihedrals
char * charmm_silicates_dihedrals[34][8]
CVFF_aug_atoms
char * CVFF_aug_atoms[172][5]
Compass_angles
char * Compass_angles[94][8]
charmm_silicates_vdw
char * charmm_silicates_vdw[13][6]
charmm35_ethers_dim
int charmm35_ethers_dim[14]
amber98_atoms
char * amber98_atoms[2][4]
charmm36m_prot_angles
char * charmm36m_prot_angles[364][8]
amber99_atoms
char * amber99_atoms[2][5]
CVFF_torsions_auto
char * CVFF_torsions_auto[295][8]
charmm36m_prot_objects
int charmm36m_prot_objects[14]
charmm36_prot_bonds
char * charmm36_prot_bonds[132][5]
PCFF_inversions
char * PCFF_inversions[83][7]
OPLSAAR_dihedrals
char * OPLSAAR_dihedrals[2482][7]
PCFF_vdw
char * PCFF_vdw[94][4]
charmm22_prot_vdw
char * charmm22_prot_vdw[47][6]
Compass_bonds
char * Compass_bonds[54][7]
amber94_vdw
char * amber94_vdw[34][4]
charmm36_prot_vdw
char * charmm36_prot_vdw[53][6]
Compass_objects
int Compass_objects[14]
CFF91_inversions
char * CFF91_inversions[70][7]
charmm36_carb_vdw
char * charmm36_carb_vdw[57][6]
OPLSAAR_bonds
char * OPLSAAR_bonds[242][5]
charmm22_prot_metals_bonds
char * charmm22_prot_metals_bonds[139][5]
amber99_bonds
char * amber99_bonds[116][5]
charmm36_na_objects
int charmm36_na_objects[14]
amber94_impropers
char * amber94_impropers[31][8]
CVFF_aug_angles_auto
char * CVFF_aug_angles_auto[640][6]
amber94_objects
int amber94_objects[14]
charmm36_cgenff_vdw
char * charmm36_cgenff_vdw[156][6]
Compass_torsions
char * Compass_torsions[95][11]
charmm36_na_bonds
char * charmm36_na_bonds[89][5]
charmm36_prot_angles
char * charmm36_prot_angles[364][8]
amber98_dim
int amber98_dim[14]
charmm36_na_dim
int charmm36_na_dim[14]
charmm36_na_vdw
char * charmm36_na_vdw[42][6]
charmm35_ethers_bonds
char * charmm35_ethers_bonds[22][5]
CVFF_aug_torsions_auto
char * CVFF_aug_torsions_auto[342][8]
CVFF_impropers
char * CVFF_impropers[41][8]
amber98_bonds
char * amber98_bonds[83][5]
amber99_equi
char * amber99_equi[2][15]
amber98_vdw
char * amber98_vdw[35][4]
CVFF_aug_equivalence_auto
char * CVFF_aug_equivalence_auto[162][11]
charmm36_na_dihedrals
char * charmm36_na_dihedrals[502][8]
charmm36_prot_dim
int charmm36_prot_dim[14]
CFF91_atoms
char * CFF91_atoms[93][5]
charmm36_cgenff_bonds
char * charmm36_cgenff_bonds[506][5]
charmm36_lipid_atoms
char * charmm36_lipid_atoms[29][5]
charmm35_ethers_objects
int charmm35_ethers_objects[14]
PCFF_angles
char * PCFF_angles[302][8]
charmm35_ethers_atoms
char * charmm35_ethers_atoms[13][5]
amber96_objects
int amber96_objects[14]
charmm22_prot_dihedrals
char * charmm22_prot_dihedrals[445][8]
CVFF_aug_impropers
char * CVFF_aug_impropers[41][8]
charmm36_lipid_dihedrals
char * charmm36_lipid_dihedrals[180][8]
charmm36_prot_dihedrals
char * charmm36_prot_dihedrals[705][8]
charmm36m_prot_dihedrals
char * charmm36m_prot_dihedrals[706][8]
CVFF_aug_dim
int CVFF_aug_dim[14]
charmm_silicates_bonds
char * charmm_silicates_bonds[14][5]
Compass_bond_increments
char * Compass_bond_increments[55][5]
OPLSAAR_vdw
char * OPLSAAR_vdw[145][7]
charmm36_cgenff_dihedrals
char * charmm36_cgenff_dihedrals[3937][8]
CFF91_bond_increments
char * CFF91_bond_increments[560][5]
charmm36_carb_atoms
char * charmm36_carb_atoms[59][5]
PCFF_angles_auto
char * PCFF_angles_auto[329][6]
CVFF_equivalence
char * CVFF_equivalence[129][7]
amber96_atoms
char * amber96_atoms[2][4]
CVFF_aug_vdw
char * CVFF_aug_vdw[86][4]
charmm36m_prot_dim
int charmm36m_prot_dim[14]
CVFF_angles_auto
char * CVFF_angles_auto[563][6]
CFF91_equivalence_auto
char * CFF91_equivalence_auto[97][11]
charmm35_ethers_vdw
char * charmm35_ethers_vdw[13][6]
charmm36_carb_dihedrals
char * charmm36_carb_dihedrals[1354][8]
charmm35_ethers_angles
char * charmm35_ethers_angles[55][8]
CVFF_bond_increments
char * CVFF_bond_increments[683][5]
charmm36_carb_dim
int charmm36_carb_dim[14]
charmm36_prot_objects
int charmm36_prot_objects[14]
charmm22_prot_metals_impropers
char * charmm22_prot_metals_impropers[43][8]
charmm22_prot_metals_atoms
char * charmm22_prot_metals_atoms[98][5]
charmm22_prot_metals_dihedrals
char * charmm22_prot_metals_dihedrals[452][8]
CVFF_equivalence_auto
char * CVFF_equivalence_auto[123][11]
charmm22_prot_dim
int charmm22_prot_dim[14]
PCFF_equivalence
char * PCFF_equivalence[134][7]
charmm36_lipid_vdw
char * charmm36_lipid_vdw[29][6]
OPLSAAR_impropers
char * OPLSAAR_impropers[131][7]
Compass_equivalence
char * Compass_equivalence[46][7]
amber99_dim
int amber99_dim[14]
PCFF_equivalence_auto
char * PCFF_equivalence_auto[108][11]
amber98_objects
int amber98_objects[14]
charmm36_cgenff_angles
char * charmm36_cgenff_angles[1561][8]
OPLSAAM_atoms
char * OPLSAAM_atoms[78][4]
CFF91_dim
int CFF91_dim[14]
CVFF_aug_equivalence
char * CVFF_aug_equivalence[168][7]
CFF91_angles_auto
char * CFF91_angles_auto[330][6]
amber99_objects
int amber99_objects[14]
CFF91_equivalence
char * CFF91_equivalence[95][7]
PCFF_torsions
char * PCFF_torsions[492][11]
charmm36_lipid_angles
char * charmm36_lipid_angles[131][8]
OPLSAAR_angles
char * OPLSAAR_angles[593][5]
amber96_vdw
char * amber96_vdw[35][4]
CVFF_aug_bonds_auto
char * CVFF_aug_bonds_auto[798][5]
OPLSAAM_dim
int OPLSAAM_dim[14]
charmm36_prot_atoms
char * charmm36_prot_atoms[53][5]
CVFF_aug_objects
int CVFF_aug_objects[14]
charmm36m_prot_impropers
char * charmm36m_prot_impropers[35][8]
CVFF_bonds_auto
char * CVFF_bonds_auto[776][5]
charmm_silicates_atoms
char * charmm_silicates_atoms[13][5]
amber94_atoms
char * amber94_atoms[2][4]
CFF91_torsions_auto
char * CFF91_torsions_auto[216][8]
charmm22_prot_angles
char * charmm22_prot_angles[324][8]
CFF91_angles
char * CFF91_angles[155][8]
charmm22_prot_atoms
char * charmm22_prot_atoms[47][5]
amber96_equi
char * amber96_equi[2][15]
amber99_angles
char * amber99_angles[281][6]
PCFF_torsions_auto
char * PCFF_torsions_auto[216][8]
CFF91_bonds_auto
char * CFF91_bonds_auto[667][5]
amber99_impropers
char * amber99_impropers[38][8]
charmm22_prot_metals_dim
int charmm22_prot_metals_dim[14]
OPLSAAM_dihedrals
char * OPLSAAM_dihedrals[1446][7]
CFF91_bonds
char * CFF91_bonds[58][7]
CVFF_atoms
char * CVFF_atoms[133][5]
charmm36_cgenff_atoms
char * charmm36_cgenff_atoms[163][5]
amber96_dim
int amber96_dim[14]
amber98_equi
char * amber98_equi[2][15]
amber94_dihedrals
char * amber94_dihedrals[81][9]
amber94_equi
char * amber94_equi[2][15]
PCFF_bond_increments
char * PCFF_bond_increments[564][5]
CVFF_aug_morse_bonds
char * CVFF_aug_morse_bonds[752][6]
amber94_dim
int amber94_dim[14]
Compass_dim
int Compass_dim[14]
amber98_dihedrals
char * amber98_dihedrals[83][9]
PCFF_objects
int PCFF_objects[14]
OPLSAAM_objects
int OPLSAAM_objects[14]
charmm36_carb_impropers
char * charmm36_carb_impropers[14][8]
CFF91_vdw
char * CFF91_vdw[40][4]
amber96_bonds
char * amber96_bonds[83][5]
CVFF_objects
int CVFF_objects[14]
CFF91_torsions
char * CFF91_torsions[294][11]
PCFF_dim
int PCFF_dim[14]
OPLSAAM_vdw
char * OPLSAAM_vdw[78][7]
CVFF_dim
int CVFF_dim[14]
amber94_bonds
char * amber94_bonds[83][5]
charmm35_ethers_dihedrals
char * charmm35_ethers_dihedrals[106][8]
charmm22_prot_metals_objects
int charmm22_prot_metals_objects[14]
CVFF_morse_bonds
char * CVFF_morse_bonds[775][6]
charmm36_carb_angles
char * charmm36_carb_angles[438][8]
amber99_dihedrals
char * amber99_dihedrals[164][9]
charmm36_na_atoms
char * charmm36_na_atoms[42][5]
charmm36_lipid_objects
int charmm36_lipid_objects[14]
charmm36m_prot_vdw
char * charmm36m_prot_vdw[53][6]
charmm36_lipid_bonds
char * charmm36_lipid_bonds[50][5]
charmm36m_prot_atoms
char * charmm36m_prot_atoms[53][5]
charmm_silicates_objects
int charmm_silicates_objects[14]
Compass_vdw
char * Compass_vdw[46][4]
charmm22_prot_impropers
char * charmm22_prot_impropers[34][8]
charmm36_lipid_impropers
char * charmm36_lipid_impropers[4][8]
OPLSAAR_atoms
char * OPLSAAR_atoms[145][4]
CVFF_aug_bond_increments
char * CVFF_aug_bond_increments[717][5]
OPLSAAM_bonds
char * OPLSAAM_bonds[159][5]
charmm36_cgenff_impropers
char * charmm36_cgenff_impropers[125][8]
amber96_dihedrals
char * amber96_dihedrals[81][9]
charmm_silicates_angles
char * charmm_silicates_angles[27][8]
charmm36_na_impropers
char * charmm36_na_impropers[15][8]
amber96_impropers
char * amber96_impropers[31][8]
PCFF_atoms
char * PCFF_atoms[133][5]
charmm36m_prot_bonds
char * charmm36m_prot_bonds[132][5]
charmm36_carb_objects
int charmm36_carb_objects[14]
charmm22_prot_metals_angles
char * charmm22_prot_metals_angles[345][8]
charmm22_prot_metals_vdw
char * charmm22_prot_metals_vdw[98][6]
Compass_atoms
char * Compass_atoms[45][5]
amber98_impropers
char * amber98_impropers[31][8]
amber98_angles
char * amber98_angles[191][6]
OPLSAAR_objects
int OPLSAAR_objects[14]
OPLSAAM_impropers
char * OPLSAAM_impropers[105][7]
charmm36_cgenff_dim
int charmm36_cgenff_dim[14]
charmm22_prot_objects
int charmm22_prot_objects[14]
OPLSAAM_angles
char * OPLSAAM_angles[437][5]
charmm_silicates_dim
int charmm_silicates_dim[14]
amber96_angles
char * amber96_angles[191][6]
Compass_inversions
char * Compass_inversions[22][7]
charmm36_lipid_dim
int charmm36_lipid_dim[14]
PCFF_bonds_auto
char * PCFF_bonds_auto[627][5]
PCFF_bonds
char * PCFF_bonds[126][7]
charmm22_prot_bonds
char * charmm22_prot_bonds[122][5]
charmm36_na_angles
char * charmm36_na_angles[226][8]
amber94_angles
char * amber94_angles[191][6]
charmm36_carb_bonds
char * charmm36_carb_bonds[153][5]
CVFF_vdw
char * CVFF_vdw[45][4]