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chemvp

Molecule drawing program

clusters_ultimate

DO NOT CLONE. Currently under development. This code will be able to calculate the energy of a set of systems composed by molecules, each molecule composed by monomers.

ddpcm

A fast domain decomposition based implementation of the COSMO solvation model

diagonalizationtest

fmm

An implementation of the Fast-Multipole Method (works up to 3 levels in a reasonable amount of time),

forcebalance

Systematic force field optimization.

gau2grid

Fast computation of a gaussian and its derivative on a grid.

helpme

helPME: an efficient library for particle mesh Ewald

interpolationtable

libecpint

A C++ library for the efficient evaluation of integrals over effective core potentials.

libint

Libint is a high-performance library for computing Gaussian integrals in quantum mechanics

ljplots

mixed-precision-ccsd

Modified CCSD python code with mixed-precision

mpidopenmmplugin

OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.

openmm

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

openmmtools

An OpenMM toolkit with test systems, integrators, and alchemical support

poltype

POLTYPE AMOEBA parameterization tool

psi4

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

psi4numpy

Combining Psi4 and Numpy for education and development.

puppet

Server automation framework and application

py_cpp_tests

Simple code snippets demoing linking Python and C++, using CMake to build.

sphericalgridtreecode

Pilot implementations of the SGT algorithm for electrostatics

sphericalmultipolecode

Code snippets to aid the implementation of spherical harmonic multipole energies, forces and torques.

tinker

TINKER Software Tools for Molecular Design

tinkertests

A test suite for Tinker