ms2: A molecular simulation tool for thermodynamic properties, release 3.0

Published: 04-09-2017| Version 1 | DOI: 10.17632/9rcrykvkyh.1
Contributors:
Gabor Rutkai,
Andreas Köster,
Gabriela Guevara-Carrion,
Tatjana Janzen,
Michael Schappals,
Colin W. Glass,
Martin Bernreuther,
Amer Wafai,
Simon Stephan,
Maximilian Kohns,
Steffen Reiser,
Stephan Deublein,
Martin Horsch,
Hans Hasse,
Jadran Vrabec

Description

A new version release (3.0) of the molecular simulation tool ms2 (Deublein et al., 2011; Glass et al.. 2014) is presented. Version 3.0 of ms2 features two additional ensembles, i.e. microcanonical (NVE) and isobaric–isoenthalpic (NpH), various Helmholtz energy derivatives in the NVE ensemble, thermodynamic integration as a method for calculating the chemical potential, the osmotic pressure for calculating the activity of solvents, the six Maxwell-Stefan diffusion coefficients of quaternary mixtures, statistics for sampling hydrogen bonds, smooth-particle mesh Ewald summation as well as the ability to carry out molecular dynamics runs for an arbitrary number of state points in a single program execution. Previous versions of this program (AEJF_v1_0 and AEJF_v2_0) may be found at http://dx.doi.org/10.1016/j.cpc.2011.04.026 and http://dx.doi.org/10.1016/j.cpc.2014.07.012, respectively.

Files