Published February 20, 2017
| Version 0.1.0
Software
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PyFraME: Python tools for Fragment-based Multiscale Embedding calculations (version 0.1.0)
Description
This archive contains the source of PyFraME version 0.1.0 (https://gitlab.com/FraME-projects/PyFraME/tags/v0.1.0). Project is hosted on GitLab (https://gitlab.com/FraME-projects/PyFraME).
PyFraME is a Python package that provides tools for setting up and running fragment-based multiscale embedding calculations. The aim is to provide tools that can automatize the workflow of such calculations in a flexible manner.
The typical workflow is as follows:
- a part of the total molecular system is chosen as the core region which is typically treated a high level of theory
- the remainder is split into a number of regions each of which can be treated at different levels of theory
- each region (except the core) is divided into fragments that consist of either small molecules or parts of larger molecules that have been fragmented into smaller computationally manageable fragments
- a calculation is run on each fragment to obtain fragment parameters (if necessary)
- all fragment parameters of all regions are assembled and constitute the embedding potential
- a final calculation is run on the core region using the embedding potential to model the effect from the remainder of the molecular system
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Additional details
Related works
- Is supplement to
- https://gitlab.com/FraME-projects/PyFraME (URL)