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MPIDOpenMMPlugin Public
OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.
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SphericalGridTreecode Public
Pilot implementations of the SGT algorithm for electrostatics
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Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
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helpme Public
helPME: an efficient library for particle mesh Ewald
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fmm Public
Forked from andyj10224/fmmAn implementation of the Fast-Multipole Method (works up to 3 levels in a reasonable amount of time),
Python UpdatedMay 10, 2021 -
libecpint Public
Forked from robashaw/libecpintA C++ library for the efficient evaluation of integrals over effective core potentials.
C++ MIT License UpdatedMar 24, 2021 -
openmm Public
Forked from openmm/openmmOpenMM is a toolkit for molecular simulation using high performance GPU code.
C++ UpdatedMar 17, 2021 -
psi4numpy Public
Forked from psi4/psi4numpyCombining Psi4 and Numpy for education and development.
Jupyter Notebook BSD 3-Clause "New" or "Revised" License UpdatedDec 19, 2020 -
libint Public
Forked from evaleev/libintLibint is a high-performance library for computing Gaussian integrals in quantum mechanics
C++ Other UpdatedOct 21, 2020 -
ddPCM Public
Forked from filippolipparini/ddPCMA fast domain decomposition based implementation of the COSMO solvation model
Fortran GNU Lesser General Public License v3.0 UpdatedNov 16, 2019 -
gau2grid Public
Forked from psi4/gau2gridFast computation of a gaussian and its derivative on a grid.
Python BSD 3-Clause "New" or "Revised" License UpdatedAug 14, 2019 -
tinker Public
Forked from TinkerTools/tinkerTINKER Software Tools for Molecular Design
C UpdatedAug 2, 2019 -
Mixed-precision-CCSD Public
Forked from CrawfordGroup/Mixed-precision-CCSDModified CCSD python code with mixed-precision
Python UpdatedJun 3, 2019 -
clusters_ultimate Public
Forked from paesanilab/MBXDO 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.
C++ Other UpdatedMay 3, 2019 -
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openmmtools Public
Forked from choderalab/openmmtoolsAn OpenMM toolkit with test systems, integrators, and alchemical support
Python MIT License UpdatedAug 16, 2017 -
poltype Public
Forked from pren/poltypePOLTYPE AMOEBA parameterization tool
Python GNU General Public License v2.0 UpdatedMar 28, 2017 -
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puppet Public
Forked from puppetlabs/puppetServer automation framework and application
Ruby Other UpdatedFeb 15, 2016 -
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SphericalMultipoleCode Public
Code snippets to aid the implementation of spherical harmonic multipole energies, forces and torques.
UpdatedJun 2, 2014 -
forcebalance Public
Forked from leeping/forcebalanceSystematic force field optimization.
Python UpdatedJan 15, 2014 -
py_cpp_tests Public
Simple code snippets demoing linking Python and C++, using CMake to build.
Python UpdatedNov 30, 2012
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