gromacs.scaling – Partial tempering

Author:Jan Domanski, @jandom

New in version 0.5.0.

Helper functions for scaling gromacs topologies; useful for setting up simulations with Hamiltonian replicate exchange and partial tempering (REST2).

gromacs.scaling.scale_dihedrals(mol, dihedrals, scale, banned_lines=None)

Scale dihedral angles

gromacs.scaling.scale_impropers(mol, impropers, scale, banned_lines=None)

Scale improper dihedrals

gromacs.scaling.partial_tempering(args)

Set up topology for partial tempering (REST2) replica exchange