https://github.com/gf712/mmgbsa
Some code to extract data from Amber 15 MMGBSA.py output
https://github.com/gf712/mmgbsa
mmgbsa mmpbsa plot python
Last synced: 11 months ago
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Some code to extract data from Amber 15 MMGBSA.py output
- Host: GitHub
- URL: https://github.com/gf712/mmgbsa
- Owner: gf712
- Created: 2016-04-29T09:52:58.000Z (about 10 years ago)
- Default Branch: master
- Last Pushed: 2021-07-10T04:46:53.000Z (almost 5 years ago)
- Last Synced: 2024-10-15T22:48:59.344Z (over 1 year ago)
- Topics: mmgbsa, mmpbsa, plot, python
- Language: Python
- Homepage:
- Size: 1000 KB
- Stars: 4
- Watchers: 3
- Forks: 4
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
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README
## MMGBSA parser for AMBER 15
Python code to be executed from the command line.
Usage info:
```
$ MMGBSA_parser.py --help
usage: /Users/je714/Projects/MMGBSA/MMGBSA_parser.py
optional arguments:
-h, --help show this help message and exit
-i INFO_FILE, --info_file INFO_FILE
The information file that is printed after the MMPBSA
calculation. Default is _MMPBSA_info
-o OUTPUT_DIR, --output_dir OUTPUT_DIR
Output directory for all the generated files.
-fo OUTPUT_FILE, --output_file OUTPUT_FILE
Output file name.
-pt PLOT_TITLE, --plot_title PLOT_TITLE
Plot title.
-ts TIME_STEP, --time_step TIME_STEP
Time step (in ns) between frames
-v VERBOSE, --verbose VERBOSE
Switch verbose on/off. Default is True.
-p PLOT, --plot PLOT Switch plotting on/off. Default is True.
Script to extract information from MMGBSA.py Amber 15 output.
```
For example:
```bash
MMGBSA_parser.py -inf _MMPBSA_info
```
Leading to the following plots in ```./output_dir/```:
