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.
- Copyright 2019 Simulation Lab
- University of Freiburg
- Author:
Modified
:Lukas
Elflein
…
smamp.insertHbyList
smamp.tools
-
- Misc tools
- Copyright 2019 Simulation Lab
- University of Freiburg
Author
:Lukas
Elflein
elfleinl@cs.uni-freiburg.de