https://github.com/ricalessandri/scattering

Simulated scattering patterns
https://github.com/ricalessandri/scattering

giwaxs molecular-dynamics self-organization

Last synced: 21 days ago
JSON representation

Simulated scattering patterns

• Host: GitHub
• URL: https://github.com/ricalessandri/scattering
• Owner: ricalessandri
• License: apache-2.0
• Created: 2018-03-24T14:39:54.000Z (almost 7 years ago)
• Default Branch: master
• Last Pushed: 2018-04-09T16:30:19.000Z (almost 7 years ago)
• Last Synced: 2024-11-19T16:02:40.588Z (3 months ago)
• Topics: giwaxs, molecular-dynamics, self-organization
• Language: Jupyter Notebook
• Size: 5.24 MB
• Stars: 1
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

Awesome Lists containing this project

README

        
# Simulated scattering patterns

Generate scattering curves as described in [JACS 139 (10), 3697-3705](https://pubs.acs.org/doi/abs/10.1021/jacs.6b11717).

The `ipython` notebook reproduces the scattering curves shown in Fig. 4 of [JACS 139 (10), 3697-3705](https://pubs.acs.org/doi/abs/10.1021/jacs.6b11717). 

If you find this useful please cite [JACS 139 (10), 3697-3705](https://pubs.acs.org/doi/abs/10.1021/jacs.6b11717).

## Use

Open `simulated_scattering_pattern_2017RAJACS.ipynb` and go through the implementation. You can also download the notebook (and the input files: *24merPCBM.tpr*, *as-cast.gro*, and *annealed.gro*) and re-run it yourself -- or adapt it to another morphology or to another system.

## License



Copyright 2018 University of Groningen


Licensed under the Apache License, Version 2.0 (the "License");

you may not use this file except in compliance with the License.

You may obtain a copy of the License at

      http://www.apache.org/licenses/LICENSE-2.0

Unless required by applicable law or agreed to in writing, software

distributed under the License is distributed on an "AS IS" BASIS,

WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.

See the License for the specific language governing permissions and

limitations under the License.