Inputs for calculating properties of molecular oxygen

In [Javanainen et al., J. Phys. Chem. B 2017, 121, 3, 518–528], we parametrized models for molecular oxygen and benchmarked a number of existing models. Recently, we noticed a mistake in the calculation of heat of vaporization, and thus reparametrized the models [ADD]. The simulation inputs for the performed benchmarks are provided here.

The parameters of the new models are provided in the TOP folder. For each model (noQ, QL, QS), the LIQUID folder contains inputs for the simulation of liquid oxygen. The WATER and HEXADECANE folders contain files for the calculation of the energy of solvation into the corresponding phase. The SCRIPTS folder contains scripts for this purpose, and the workflow goes as follows:

./mkdirs (creates directories)

./mk_mdp_1 (creates mdp files for the first set of simulations)

./mk_md_1 (creates tpr files for the first set of simulations)

(run simulations in serial or parallel)

repeat 2&3 with "1" replaced by "2" (the second set of simulations)

./calc_dgdl_1 & ./calc_dgdl_2 (integrates for the electrostatic and LJ contributions to free energy)