gromacs.scaling
– Partial tempering¶
Author: | Jan Domanski, @jandom |
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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).
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gromacs.scaling.
scale_dihedrals
(mol, dihedrals, scale, banned_lines=None)¶ Scale dihedral angles
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gromacs.scaling.
scale_impropers
(mol, impropers, scale, banned_lines=None)¶ Scale improper dihedrals
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gromacs.scaling.
partial_tempering
(topfile='processed.top', outfile='scaled.top', banned_lines='', scale_lipids=1.0, scale_protein=1.0)¶ Set up topology for partial tempering (REST2) replica exchange.
Changed in version 0.7.0: Use keyword arguments instead of an args Namespace object.