A plug-in working with the system (molecular, periodic...) in a SEAMM flowchart
- Free software: BSD-3-Clause
- Developer Documentation: https://system-step.readthedocs.io
- User Documentation: https://molssi-seamm.github.io
This plug-in to the SEAMM environment provides an interface to the simulation system. The system is the molecular or periodic (crystalline) structure for the simulations. SEAMM allows you to work with multiple systems, each of which may have more than one conformer or configuration. This plug-in lets you choose which system and which configuration of that system to use for the current simulation, and to switch between them.
This plug-in currently supports
- Adding new systems
- Selecting with system to work with
- Adding conformers/configurations to a system
- Selecting which conformer/configuration to work with
This package was created with Cookiecutter and the molssi-seamm/cookiecutter-seamm-plugin project template.
Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award ACI-1547580