/Forcefield_generation

A repository that extracts the forcefield parameters using the raw article data fo UFF/Dreiding

Primary LanguagePython

Purpose

A repository with scripts that extracts forcefield LJ values and put them into a force field mixing rules file (Raspa format) All sources are explicitly mentionned.

Software

https://github.com/tabulapdf/tabula-java It can be used to extract tables from pdf file (article)