Abstract:

This dataset includes input files for three GROMACS molecular dynamics simulations, which were run to evaluate the potential use of EAS hydrophobin, a hydrophobin from the fungal ascomycete Neurospora crassa, as a dispersant. These simulations were: 1) all-atom potential mean of force calculation for the hydrophobin EAS near a gas/seawater interface, 2) Martini (coarse-grained) potential mean of force calculation for the hydrophobin EAS near a oil/seawater interface, and 3) Martini (coarse-grained) potential molecular dynamics simulations of the hydrophobin EAS in an oil/seawater system.

Suggested Citation:

Francisco Hung. 2017. GROMACS molecular dynamics simulations of EAS hydrophobin at oil and gas/seawater interfaces. Distributed by: GRIIDC, Harte Research Institute, Texas A&M University–Corpus Christi. doi:10.7266/N79S1PG2

Purpose:

The purpose of this study was to evaluate the possible use of EAS hydrophobin as a novel dispersant.

Data Parameters and Units:

nr, type, resnr, residue, atom, congener, charge, mass, sol, NA, CL, HYD, FRI, bondtypes, i, j, function, bO, kb, ptype, sigma, epsilon, integrator, dt, nsteps, nstxout, nstvout, nstlog, nstenergy, nstxtcout, nstlist, ns_type, pbc, vdw-type, coulombtype, rvdw, rlist, rcoulbom, DispCorr, fourierspacing, pme_order, ewal_rtol, ewald_geometry, epsilon_surface, optimize_fft, tcoupl, tc_grps, tau_t, ref_t, Pcoupl, Pcoupltype, tau_pm, ref_p, gen_vel, gen_temp, gen_seed, constraints, constraint_algorithm, lincs_order, lincs_iter, pull, pull_geometry, pull_dim, pull_start, pull_nstxout, pull_nstfout, pull_ngroups, pull_group0, pull_group1, pull_init1, pull_vec1, freezegrps, freezedim, compound, number of Moles, angles, force

Individual Files: