PyFraME: Python tools for Fragment-based Multiscale Embedding
Olsen, Jógvan Magnus Haugaard
This archive contains the source of PyFraME. 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