Abstract:

This dataset includes the configuration, parameter, and production files for a molecular dynamics simulation of water with 1 Krypton atom and 16 Krypton atoms. These simulations were run with the GROMACS molecular dynamics simulation package to implement a quasi-chemical theory evaluation of the hydration free energy of K(aq). This dataset supports the paper: Mangesh I. Chaudhari, Dubravko Sabo, Lawrence R. Pratt, and Susan B. Rempe. 2015. Hydration of Kr(aq) in Dilute and Concentrated Solutions, The Journal of Physical Chemistry B, 119 (29), 9098-9102, DOI: 10.1021/jp508866h.

Suggested Citation:

Pratt, Lawrence. 2017. Dataset for: Hydration of Kr(aq) in Dilute and Concentrated Solutions. Distributed by: GRIIDC, Harte Research Institute, Texas A&M University–Corpus Christi. doi:10.7266/N7PZ5776

Publications:

Chaudhari, M. I., Sabo, D., Pratt, L. R., & Rempe, S. B. (2015). Hydration of Kr(aq) in Dilute and Concentrated Solutions. J. Phys. Chem. B, 119(29), 9098–9102. doi:10.1021/jp508866h

Purpose:

To observe the molecular dynamics and use a quasi-chemical theory to evaluate the hydration free energy krypton in dilute and concentrated solutions.

Data Parameters and Units:

integrator, dt, nsteps, nstxtcout, nstxout, nstvout, nstenergy, ns_type, pbc, rcoulomb, rvdw, DispCorr, rlist, coulombtype, fourierspacing, fourier_nx, fourier_ny, fourier_nz, pme_order, optimize_fft, tcoupl, tc_grps, tau_t, ref_t, Pcoupl, Pcoupltype, tau_p, compressibility, ref_p, gen_vel, gen_temp, gen_seed, constraints, constraint_algorithm, compound, #mols

Individual Files: