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Michael Zott's Projects

iqmol icon iqmol

IQmol is an open source molecular editor and visualization package

openmm icon openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

psi4 icon psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

psi4-openmm-interface icon psi4-openmm-interface

Minimal interface between Psi4 and OpenMM that allows passing of molecular systems between each program. Additionally, some helpful tools are included such as spherical addition of solvent (because adding solvent other than water doesn't work with addSolvent in OpenMM), calculation of bond lengths, angles, dihedrals, and unique conformation searching.

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