Improve Research Reproducibility A Bio-protocol resource
- Home
- Protocols
-
Request a Protocol
Ask a
question
Favorite
We have used DFTB method50 as implemented in the DFTB+ code51. To include dispersion interactions, a Lennard–Jones type pairwise potential based on the universal force field52 was used. The Slater–Koster parameters used here are based on ref. 36.
Atomistic structures were visualized by Jmol53. Simulated force maps were produced using Matplotlib54. Animation in Supplementary Materials was made using VMD55 software.
Copyright and License information: ©2017, The Author(s)
This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article's Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
Do you have any questions about this protocol?
Post your question to gather feedback from the community. We will also invite the authors of this article to respond.
Post a Question0 Q&A
