"types/TrappeTorsionType.hpp" These torsion types are defined identically with functional form given in the following paper: More...
#include <TrappeTorsionType.hpp>
Inheritance diagram for OpenMD::TrappeTorsionType:
Public Member Functions | |
| TrappeTorsionType (RealType c0, RealType c1, RealType c2, RealType c3, 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, TrappeTorsionType &ttt) |
Detailed Description
"types/TrappeTorsionType.hpp" These torsion types are defined identically with functional form given in the following paper:
"Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes," by Marcus G. Martin and J. Ilja Siepmann, J. Phys. Chem. B; 1998; 102(14) pp 2569 - 2577;
Also listed as type A torsions on this page:
http://siepmann6.chem.umn.edu/trappe/intro.php
This torsion potential has the form:
\[ V_{tors} = c_0 + c_1*(1+\cos(\phi)) + c_2*(1-\cos(2*\phi)) + c_3*(1+\cos(3*\phi)) \]
Notes:
1) This is very similar to the OplsTorsionType with coefficients defined without the factor of 1/2, and an extra \(c_0\) term.
2) Coefficients are assumed to be in kcal / mol, although the papers usually give the parameters in units of K.
Definition at line 89 of file TrappeTorsionType.hpp.
Constructor & Destructor Documentation
◆ TrappeTorsionType()
|
inline |
Definition at line 91 of file TrappeTorsionType.hpp.
Friends And Related Symbol Documentation
◆ operator<<
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friend |
Definition at line 122 of file TrappeTorsionType.hpp.
The documentation for this class was generated from the following file:
- types/TrappeTorsionType.hpp
