6533b7d8fe1ef96bd126a58d
RESEARCH PRODUCT
Improved AMYR program: an algorithm for the theoretical simulation of molecular associations, including geometrical and topological characterization of the dimers.
Enrique OrtíFrancisco TorrensJosé Sánchez-marínsubject
Models MolecularAzidesIndolesBiophysicsBenzeneInteraction energyIsoindolesEnergy minimizationTopologyBiochemistryMolecular graphicsEnergy profileMetric (mathematics)Image tracingPair potentialAlgorithmAlgorithmsMathematicsVariable (mathematics)description
Program AMYR, originally written by S. Fraga (University of Alberta, Canada), allows for the calculation of molecular associations using a pair-wise atom-atom potential. The interaction energy is evaluated through a 1/R expansion. Our improved version includes a dispersion energy term in the potential corrected by damping functions, the possibility of carrying out energy minimizations through variable metric methods, as well as the optional calculation of geometrical and topological indices. Program AMYR has been adapted also for high-performance computing and vectorization. An interactive version of the program carries out real-time molecular graphics showing simultaneously the energy profile of the calculations.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1991-12-01 | Journal of molecular graphics |