lspooky/ghemical

Ghemical is a computational chemistry application. Ghemical is written in C++. It has a graphical user interface (in fact, a couple of them), and it supports both quantum-mechanics (semi-empirical and ab initio) models and molecular mechanics models (there is an experimental Tripos 5.2-like force field for organic molecules). Also a tool for reduced protein models is included. Geometry optimization, molecular dynamics and a large set of visualization tools are currently available.


This is a companion discussion topic for the original entry at https://copr.fedorainfracloud.org/coprs/lspooky/ghemical/