PyPE_RESP: A Tool to Facilitate and Standardize Derivation of RESP Charges

We introduce PyPE_RESP, a tool to
facilitate and standardize
partial
atomic charge derivation using the Restrained Electrostatic Potential
(RESP) approach. PyPE_RESP builds upon the open-source Python package
RDKit for chemoinformatics and the AMBER suite for molecular simulations.
PyPE_RESP provides an easy setup of multiconformer and multimolecule
RESP fitting while allowing a comprehensive definition of charge constraint
groups through multiple methods. As a command line tool, PyPE_RESP
can be integrated into batch processes. The software enables the derivation
of partial atomic charges for additive and polarizable force fields.
It outputs constraint group and nonconstraint group charges to give
an immediate overview of the fit result. PyPE_RESP will be distributed
with AmberTools and compatible with most computing platforms.