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A continuum solvent model: the DISOLV program - algorithms, implementation, and validation
polarized continuum model conductor-like screening model solvent accessible surface triangulation non-polar interactions polar interactions
2011/8/2
Abstract: Several implicit (continuum) solvent models are considered: the Polarized Continuum Model (PCM), the Surface Generalized Born model (SGB), and the COnductor-like Screening model (COSMO) as w...
Adiabatic path integral molecular dynamics methods. II. Algorithms
Adiabatic path integral molecular dynamics methods Algorithms
2014/9/24
Efficient numerical algorithms are developed for use with two finite temperature semiclassical approximations to quantum dynamics both of which require trajectories generated on potentials of mean for...
The formulation of quantum statistical mechanics based on the Feynman path centroid density. IV. Algorithms for centroid molecular dynamics
quantum statistical mechanics Feynman path centroid density Algorithms for centroid molecular dynamics
2014/9/24
Numerical algorithms are developed for the centroid molecular dynamics (centroid MD) method to calculate dynamical time correlation functions for general many-body quantum systems. Approaches based on...
