Published October 10, 2018
| Version v0.1
Software
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gromacs_py: A gromacs python wrapper
Description
Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a pdb file, create the simulation system (box, add water and ions) and run minimisation, equilibration and production run.
One of the main objective of the gromacs_py wrapper is to automatize routine operations for MD simulation of multiple systems.
Files
samuelmurail/gromacs_py-v0.1.zip
Files
(980.7 kB)
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Additional details
Related works
- Is supplement to
- https://github.com/samuelmurail/gromacs_py/tree/v0.1 (URL)