These torsion types are defined identically with functional form given in the following paper: More...
#include "types/OplsTorsionType.hpp"
Inheritance diagram for OpenMD::OplsTorsionType:
Public Member Functions | |
| OplsTorsionType (RealType v1, RealType v2, RealType v3, bool trans180) | |
| Public Member Functions inherited from OpenMD::PolynomialTorsionType | |
| RealType | getCoefficient (int power) |
| void | addCoefficient (int power, RealType coefficient) |
| void | setCoefficient (int power, RealType coefficient) |
| void | setPolynomial (DoublePolynomial p) |
| virtual void | calcForce (RealType cosPhi, RealType &V, RealType &dVdCosPhi) |
Friends | |
| std::ostream & | operator<< (std::ostream &os, OplsTorsionType &ott) |
Detailed Description
These torsion types are defined identically with functional form given in the following paper:
"Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids," by William L. Jorgensen, David S. Maxwell, and Julian Tirado-Rives, J. Am. Chem. Soc.; 1996; 118(45) pp 11225 - 11236; DOI: 10.1021/ja9621760
This torsion potential has the form:
\[ V_{tors} = 0.5 (v_1 (1+\cos(\phi)) + v_2 (1-\cos(2 \phi)) + v_3 (1+\cos(3 \phi))) \]
Notes:
- OpenMD converts internally to a Polynomial torsion type because all of the phase angles are zero in the OPLS paper.
- Coefficients are assumed to be in kcal / mol, and be careful about that factor of 1/2 when importing the coefficients!
Definition at line 82 of file OplsTorsionType.hpp.
Constructor & Destructor Documentation
◆ OplsTorsionType()
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inline |
Definition at line 84 of file OplsTorsionType.hpp.
Friends And Related Symbol Documentation
◆ operator<<
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friend |
Definition at line 111 of file OplsTorsionType.hpp.
The documentation for this class was generated from the following file:
- types/OplsTorsionType.hpp
