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
Visa merPubliceringsår
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