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nomad-lab
parser-amber
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4a891d98
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4a891d98
authored
Jul 18, 2017
by
Berk Onat
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Merge branch 'master' of gitlab.mpcdf.mpg.de:nomad-lab/parser-amber
Added dictionary support for unit convertion
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651126da
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README.md
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4a891d98
# A
mber
Parser
# A
MBER
Parser
## Version 0.0.1a
This is the parser for SANDER and PMEMD Molecular Dynamics codes in
[
A
mber
](
http://ambermd.org
)
.
This is the parser for SANDER and PMEMD Molecular Dynamics codes in
[
A
MBER
](
http://ambermd.org
)
.
The official version lives at:
git@gitlab.mpcdf.mpg.de:nomad-lab/parser-amber.git
...
...
@@ -23,12 +23,12 @@ The required python packages can be installed with (see [python-common](https://
pip install -r nomad-lab-base/python-common/requirements.txt
## Usage
A
mber
(SANDER/PMEMD) output files can be parsed with:
A
MBER
(SANDER/PMEMD) output files can be parsed with:
python AMBERParser.py [path/toFile]
## Test Files
Example output files of A
mber
(SANDER/PMEMD) can be found in the directory test/examples.
Example output files of A
MBER
(SANDER/PMEMD) can be found in the directory test/examples.
More details about the calculations and files will be explained in this README file.
# Documentation
...
...
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