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

Dataset

Description

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
Date made available25 Apr 2017

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