C++ Libraries and Software for Molecular Modeling (Erik Santiso)
Latest release: 05-26-10.
common: Contains basic types and base class definitions for all the other libraries - a copy of this directory must be in the same path as each one of the libraries below (only one copy is necessary if you keep all the projects in the same directory).
Download:
mymath: Contains classes for vector, matrix and quaternion operations, calculation of special functions, sorting, matching problems, root finding, optimization, linear and orientational statistics, and numerical integration.
Download: mymath.tgz
mymol: Contains classes to deal with atoms, molecules, lattices, and various molecule file formats (xyz, pdb, psf, dcd, and mol2).
Download: mymol.tgz
crystdist: Contains classes to do positional and orientational statistics on molecular geometries, and to calculate crystal order parameters.
Download: crystdist.tgz
getpeaks: A utility to find peaks in the distribution function of distances, bond orientations, relative orientations and internal degrees of freedom for a given geometry.
Download: getpeaks.tgz
cryststat: A utility to find averages and concentration parameters for a model of the pair distribution function of distances, bond orientations, relative orientations and internal degrees of freedom given a reference set of peaks (from getpeaks) and a molecular dynamics trajectory.
Download: cryststat.tgz