comcon1/tppcon repository overview

TPPMKTOP - preprocessor for making topologies according to chemical neighborhood. It uses the database of chemical patterns on SMARTS language for matching perfect atomtypes. Now it works rather well for OPLS-AA force field.

The web version at server in MSU: http://erg.biophys.msu.ru/tpp/⁠

Please find the guide to run this container via docker-compose: https://github.com/comcon1/TPP-docker⁠

The software itself is deposited here: https://github.com/comcon1/TopologyPreProcessor⁠