Development of Multifunctional Object-Oriented Program Library for Molecular Simulation and Structure Analysis

摘要

We developed the object-oriented class library "YLO" to study molecular structures. YLO is written in C++ and composed of a set of classes, which are a kind of program units, resembling subroutines in Fortran. Each class performs a certain job independently in a whole program. YLO deals with non-organic, organic molecules and biological macromolecules. The coordinate file of a molecule is read / written in PDB format. Using the YLO library, one can make various types of application programs efficiently, such as Monte Carlo simulator, Genetic Algorithm optimizer and so on.