BiophysicsJournal of Chemical Information and ModelingPeer-reviewed
PyPE_RESP: A tool to facilitate and standardize derivation of RESP charges
Marco Lapsien, Michele Bonus, Lianne Gahan…·Holger Gohlke
PyPE_RESP is a tool for deriving RESP charges with multi-conformer and multi-molecule support, providing constraint group and non-constraint group charges.
5 citations