`smamp` module

SMAMP module.

Source code

"""SMAMP module."""

# Modules by Johannes
from . import insertHbyList
from . import aa2ua_cube


# Modules by Lukas
from . import tools
from . import convert_UA_to_AA
from . import charges_to_rtp
from . import extract_bader_charges

Sub-modules

smamp.aa2ua_cube

Map point charges obtained by GPAW and HORTON on the original GROMACS topology.
Copyright 2019 Simulation Lab
University of Freiburg
Author : Johannes …

smamp.charges_to_rtp

Transfer Charges from CSV table to .rft file
Copyright 2019 Simulation Lab
University of Freiburg
Author : Lukas Elflein elfleinl@cs.uni-freiburg.de

smamp.convert_UA_to_AA

Change structure with implicit Hydrogen to one with explicitely defined H-atoms.
Copyright 2019 Simulation Lab
University of Freiburg
Author : Johannes …

smamp.extract_bader_charges

Extract atomic charges from Bader Charge Analysis output.
University of Freiburg
Author:
Modified : Lukas Elflein …

smamp.insertHbyList

smamp.tools

Misc tools
University of Freiburg
Author : Lukas Elflein elfleinl@cs.uni-freiburg.de