Pinned Repositories
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.
helpme
helPME: an efficient library for particle mesh Ewald
MPIDOpenMMPlugin
OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.
psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
SphericalGridTreecode
Pilot implementations of the SGT algorithm for electrostatics
andysim's Repositories
andysim/helpme
helPME: an efficient library for particle mesh Ewald
andysim/MPIDOpenMMPlugin
OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.
andysim/chemvp
Molecule drawing program
andysim/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
andysim/SphericalGridTreecode
Pilot implementations of the SGT algorithm for electrostatics
andysim/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.
andysim/ddPCM
A fast domain decomposition based implementation of the COSMO solvation model
andysim/DiagonalizationTest
andysim/fmm
An implementation of the Fast-Multipole Method (works up to 3 levels in a reasonable amount of time),
andysim/forcebalance
Systematic force field optimization.
andysim/gau2grid
Fast computation of a gaussian and its derivative on a grid.
andysim/InterpolationTable
andysim/libecpint
A C++ library for the efficient evaluation of integrals over effective core potentials.
andysim/libint
Libint is a high-performance library for computing Gaussian integrals in quantum mechanics
andysim/ljplots
andysim/Mixed-precision-CCSD
Modified CCSD python code with mixed-precision
andysim/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
andysim/openmmtools
An OpenMM toolkit with test systems, integrators, and alchemical support
andysim/poltype
POLTYPE AMOEBA parameterization tool
andysim/psi4numpy
Combining Psi4 and Numpy for education and development.
andysim/puppet
Server automation framework and application
andysim/py_cpp_tests
Simple code snippets demoing linking Python and C++, using CMake to build.
andysim/SphericalMultipoleCode
Code snippets to aid the implementation of spherical harmonic multipole energies, forces and torques.
andysim/tinker
TINKER Software Tools for Molecular Design
andysim/tinkertests
A test suite for Tinker