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Dissipative Particle Dynamics at Isothermal, Isobaric, Isoenergetic, and Isoenthalpic Conditions Using Shardlow-like Splitting Algorithms
-of-motion for a barostat with the equations-of-motion for the constant-energy (DPD-E) and stochastic (Langevin) barostat, where a barostat temperature is defined to satisfythe fluctuation-dissipation theorem for the Langev...
CF - Fyzikální chemie a teoretická chemie
- 2011 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Novel barostat implementation for molecular dynamics
We propose a novel implementation of the extended-dynamics equations for isothermal-isobaric ensemble in molecular dynamics, as the Martyna-Tobias-Klein thermostat and barostat. This method is suitable for systems with constraints barost...
Physical chemistry
- 2024 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
MACSIMUS
MACSIMUS is a free open-source package for classical molecular modeling and simulation maintained by Jiri Kolafa. It implements most standard atomistic molecular models (Lennard-Jones, exp6, Buckingham), methods (Verlet/SHAKE and Gear; Ewald summatio...
CF - Fyzikální chemie a teoretická chemie
- 2010 •
- R
Rok uplatnění
R - Software
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