Published May 24, 2016
| Version release-0.5.0
Software
Open
GromacsWrapper release-0.5.0
Creators
- 1. Arizona State University
- 2. University of Rochester
- 3. QuantifiedCode
- 4. University of Edinburgh
Description
GromacsWrapper is a python package that wraps system calls to Gromacs tools into thin classes. This allows for fairly seamless integration of the gromacs tools into python scripts. This is generally superior to shell scripts because of python’s better error handling and superior data structures. It also allows for modularization and code re-use. In addition, commands, warnings and errors are logged to a file so that there exists a complete history of what has been done.
Files
GromacsWrapper-release-0.5.0.zip
Files
(1.4 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:8e7011a62dcbf7de36810481cb4fb77c
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1.4 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/Becksteinlab/GromacsWrapper/tree/release-0.5.0 (URL)