Now showing items 1-5 of 5
Multiple-time-stepping generalized hybrid Monte Carlo methods
Performance of the generalized shadow hybrid Monte Carlo (GSHMC) method , which proved to be superior in sampling efficiency over its predecessors [2-4], molecular dynamics and hybrid Monte Carlo, can be further improved ...
Constant pressure hybrid Monte Carlo simulations in GROMACS
Adaptation and implementation of the Generalized Shadow Hybrid Monte Carlo (GSHMC) method for molecular simulation at constant pressure in the NPT ensemble are discussed. The resulting method, termed NPT-GSHMC, combines ...
Computer software for understanding resonances and resonance-related phenomena in chemical reactions
In numerical modelling of chemical reactions one calculates the scattering matrix for the required values of energy and angular momentum. Having done so, one still faces the non-trivial task of extracting detailed information ...
Numerical Regge pole analysis of resonance structures in elastic, inelastic and reactive state-to-state integral cross sections
We present a detailed description of a FORTRAN code for evaluation of the resonance contribution a Regge trajectory makes to the integral state-to-state cross section (ICS) within a specified range of energies. The ...
Impact of competitive processes on controlled radical polymerization
The kinetics of radical polymerization have been systematically studied for nearly a century and in general are well understood. However, in light of recent developments in controlled radical polymerization many kinetic ...