The methane UA input from Paliwal and Shirts, J. Chem. Theory Comput., 2021, 7, 4115–4134 and more specifically http://www.alchemistry.org/wiki/The_Simple_Small_Molecule_Solvation_Benchmark_Test_Set.
The input coordinates 1 to 6 are from the first six equilibrium configurations. The topology and interaction parameters are not changed. The grompp.mdp parameters are adapted to the current GROMACS
version. Changes include using an sd integrator with a Parinello-Rahman barostat instead of a MD velocity Verlet algorithm with a Martyna-Tuckerman-Tobias-Klein barostat and a Nosé-Hoover thermostat.
In addition to that the AWH settings are also added where relevant.
