The General Tools include programs and scripts to create input files, extract, analyse and visualise data from output files. They can be generally used as stand-alone programs.
PolChat - A polarisation-consistent charge-fitting tool
- What is PolChat
PolChat is an ESP charge-fitting tool accounting for molecular polarisation through the induced-dipole model.
- Theory, implementation and usage: PolChat v.4.1.2
- Obtaining PolChat
The tool is available upon request: please send an email to email@example.com
- How to cite PolChat
Please cite it as:
PolChat: A polarisation-consistent charge fitting tool. S. Caprasecca, C. Curutchet & B. Mennucci. ver.4.1.2 Molecolab Tools. 2014-2018 molecolab.dcci.unipi.it/tools