`mdconfig`

Runtime settings for MD simulations.

Classes

MDConfig

A partial superset of runtime configurations for MD engines.

MDP_HEADER

str(object='') -> str str(bytes_or_buffer[, encoding[, errors]]) -> str

Functions

get_intermol_defaults

Return an MDConfig object that attempts to match settings used in InterMol tests.

get_smirnoff_defaults

Return an MDConfig object that matches settings used in SMIRNOFF force fields (through Sage).

`MDConfig`	A partial superset of runtime configurations for MD engines.
`MDP_HEADER`	str(object='') -> str str(bytes_or_buffer[, encoding[, errors]]) -> str

`get_intermol_defaults`	Return an MDConfig object that attempts to match settings used in InterMol tests.
`get_smirnoff_defaults`	Return an MDConfig object that matches settings used in SMIRNOFF force fields (through Sage).