5. API documentation
The gromacs
package makes Gromacs tools available via thin
Python wrappers, which are generated in gromacs.tools
and made
available in the top-level name space gromacs
. The
functionality to generate the tool wrappers resides in the core
modules.
Building blocks to solve commonly encountered tasks related to set-up and running of simulations are collected as building blocks.
- 5.1. Gromacs core modules
- 5.1.1.
gromacs.core
– Core functionality - 5.1.2.
gromacs.config
– Configuration for GromacsWrapper - 5.1.3.
gromacs.environment
– Run time modification of behaviour - 5.1.4.
gromacs.formats
– Accessing various files - 5.1.5.
gromacs.utilities
– Helper functions and classes - 5.1.6.
analysis.collections
– Handling of groups of simulation instances - 5.1.7.
gromacs.tools
– Gromacs commands classes
- 5.1.1.
- 5.2. Gromacs building blocks