Methanol-water mixtures obtained with the OPLS force field and SPCE water model

Beskrivning

These are Gromacs trajectories, 20 ps each, with MD information corresponding to pure water (one trajectory), methanol (one trajectory), and 2:1 molar mixtures of the two (10 trajectories). The pure water system contains 800 molecules, pure methanol contains 400 molecules, and each of the mixtures contains 400 water molecules and 200 methanol molecules. The force field employed is OPLS and water was simulated with the rigid SPCE model. These trajectories are made available with the main purpose of being used to run one of the DoSPT tutorials: http://dospt.org/index.php/Tutorial_2:_entropy_of_mixing_of_methanol%2Bwater
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Publiceringsår

2017

Typ av data

Upphovspersoner

Department of Electrical Engineering and Automation

Miguel Caro Bayo - Upphovsperson

Zenodo - Utgivare

Projekt

Övriga uppgifter

Vetenskapsområden

Data- och informationsvetenskap

Språk

Öppen tillgång

Öppet

Licens

Creative Commons Attribution 4.0 International (CC BY 4.0)

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