Aatto Laaksonen

TL;DR: In this article, an approach is presented to solve the reverse problem of statistical mechanics: reconstruction of interaction potentials from radial distribution functions, consisting of the iterative adjustment of the interaction potential to known radial distribution function using a Monte Carlo simulation technique and statistical-mechanics relations to connect deviations of canonical averages with Hamiltonian parameters.

TL;DR: It is argued that high-quality molecular graphics need not be expensive, and OpenGL-based software has been used under X-Windows to implement these techniques, and the possibility of a simultaneous visualization of SDFs and other 3D fields, such as the electron density is discussed.

TL;DR: A general purpose, scalable parallel molecular dynamics package for simulations of arbitrary mixtures of flexible or rigid molecules is presented, which allows use of most types of conventional molecular-mechanical force fields and contains a variety of auxiliary terms for inter- and intramolecular interactions, including an harmonic bond-stretchings.

TL;DR: In this review, published experimental and theoretical results for IL/DES-H2O systems at varied water concentrations are collected and analyzed and a new conceptual framework is suggested for thermodynamic modelling of IL/ DES- H2O binary systems to enable new technologies for their practical applications.

TL;DR: A series of constant-temperature/constant-pressure molecular dynamics simulations of aqueous NaCl solutions at different salt concentrations is carried out to investigate the structure and dynamical properties.