Olsen, Jógvan Magnus Haugaard
2018-02-08
<p>This archive contains the source of PyFraME. Project is hosted on GitLab (https://gitlab.com/FraME-projects/PyFraME).</p>
<p>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.</p>
<p>The typical workflow is as follows:</p>
<ol>
<li> a part of the total molecular system is chosen as the core region which is typically treated a high level of theory</li>
<li>the remainder is split into a number of regions each of which can be treated at different levels of theory</li>
<li>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</li>
<li>a calculation is run on each fragment to obtain fragment parameters (if necessary)</li>
<li>all fragment parameters of all regions are assembled and constitute the embedding potential</li>
<li>a final calculation is run on the core region using the embedding potential to model the effect from the remainder of the molecular system</li>
</ol>
https://doi.org/10.5281/zenodo.1168860
oai:zenodo.org:1168860
Zenodo
https://gitlab.com/FraME-projects/PyFraME
https://doi.org/10.5281/zenodo.775113
info:eu-repo/semantics/openAccess
GNU General Public License v2.0 only
https://www.gnu.org/licenses/old-licenses/gpl-2.0-standalone.html
Computational Chemistry
Quantum Chemistry
Multiscale Modeling
Polarizable Embedding
QM/MM
PyFraME: Python tools for Fragment-based Multiscale Embedding
info:eu-repo/semantics/other