Tinker9 70bd052 (Thu Nov 9 12:11:35 2023 -0800)
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potent.h
1#pragma once
2
3namespace tinker {
6enum class Potent
7{
8 BOND,
9 ANGLE,
10 STRBND,
11 UREY,
12 ANGANG,
13 OPBEND,
14 OPDIST,
15 IMPROP,
16 IMPTORS,
17 TORSION,
18 PITORS,
19 STRTOR,
20 ANGTOR,
21 TORTOR,
22
23 VDW,
24 REPULS,
25 DISP,
26 CHARGE,
27 CHGDPL,
28 DIPOLE,
29 MPOLE,
30 POLAR,
31 CHGTRN,
32 RXNFLD,
33 SOLV,
34 METAL,
35 GEOM,
36 EXTRA,
37
38 CHGFLX,
39 MUTATE,
40};
41
44bool use(Potent term);
45
49}
bool use(Potent term)
Potent
Definition: potent.h:7
int countBondedTerm(Potent term)
@ CHARGE
Charge-charge potential.
@ IMPTORS
Improper torsion term (AMBER).
@ TORSION
Torsional potential.
@ STRTOR
Stretch-torsion term.
@ REPULS
Pauli repulsion term.
@ PITORS
Pi-system torsion term.
@ MUTATE
Hybrid potential terms.
@ MPOLE
Multipole potential.
@ ANGANG
Angle-angle cross term.
@ CHGTRN
Charge transfer term.
@ IMPROP
Improper dihedral term (CHARMM).
@ CHGFLX
Charge flux term.
@ DISP
Dispersion potential.
@ METAL
Ligand field term.
@ VDW
Van der Waals potential.
@ OPDIST
Out-of-plane distance term.
@ DIPOLE
Dipole-dipole potential.
@ ANGTOR
Angle-torsion term.
@ TORTOR
Torsion-torsion term.
@ CHGDPL
Charge-dipole potential.
@ STRBND
Stretch-bend potential.
@ EXTRA
Extra potential terms.
@ UREY
Urey-Bradley potential.
@ OPBEND
Out-of-plane bend term.
@ GEOM
Geometric restraints.
@ ANGLE
Angle bend potential.
@ POLAR
Polarization term.
@ BOND
Bond stretch potential.
@ RXNFLD
Reaction field term.
@ SOLV
Continuum solvation term.
Definition: testrt.h:9