OpenMD 3.0
Molecular Dynamics in the Open
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These torsion types are defined identically with functional form given in equation 5 in the following paper: More...
#include <HarmonicTorsionType.hpp>
Public Member Functions | |
HarmonicTorsionType (RealType d0, RealType phi0) | |
virtual void | calcForce (RealType cosPhi, RealType &V, RealType &dVdCosPhi) |
Friends | |
std::ostream & | operator<< (std::ostream &os, HarmonicTorsionType &ttt) |
These torsion types are defined identically with functional form given in equation 5 in the following paper:
"Transferable Potentials for Phase Equilibria. 4. United-Atom Description of Linear and Branched Alkenes and Alkylbenzenes" by Collin D. Wick, Marcus G. Martin and J. Ilja Siepmann, J. Phys. Chem. B; 2000; 104(33) pp 8008 - 8016;
http://pubs.acs.org/doi/abs/10.1021/jp001044x
This torsion potential has the form:
\[ V_{tors} = \frac{d_0}{2} \left(\phi - \phi_0\right)^2 \]
Definition at line 73 of file HarmonicTorsionType.hpp.
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inline |
Definition at line 75 of file HarmonicTorsionType.hpp.
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inlinevirtual |
Implements OpenMD::TorsionType.
Definition at line 78 of file HarmonicTorsionType.hpp.
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friend |
Definition at line 105 of file HarmonicTorsionType.hpp.