This is a list of computer programs that use Monte Carlo methods for molecular modeling. Software License Code language(s) GPU support Website Abalone Proprietary Not publicly documented Yes, CUDA biomolecular-modeling.com/Abalone BOSS Free for academic use Fortran Not documented traken.chem.yale.edu CASINO Custom academic-use license Fortran 2008, C Yes, OpenACC vallico.net/casinoqmc Cassandra GPL-3.0 Fortran; Python utilities Not documented; OpenMP CPU parallelism cassandra.nd.edu CP2K GPL-2.0-or-later Fortran 2008, C, C++ Yes, CUDA, HIP/ROCm, OpenCL cp2k.org FEASST Public domain in the United States C++14; Python Not documented pages.nist.gov/feasst GOMC MIT License C++, CUDA Yes, NVIDIA CUDA gomc-wsu.org ICM Proprietary Not publicly documented; ICM scripting language Module-dependent molsoft.com MacroModel Proprietary Not publicly documented Not documented schrodinger.com/macromodel Materials Studio Proprietary Not publicly documented Module-dependent 3ds.com/biovia/materials-studio ms2 CC BY-NC 3.0 Fortran 95 Not documented; MPI/OpenMP CPU parallelism ms-2.de PyQMC MIT License Python Yes pyqmc.readthedocs.io RASPA MIT License C++23; Python bindings Partial iraspa.org QMC=Chem GPL-3.0 Fortran Not documented trex-coe.eu/QMC=Chem QMCPACK University of Illinois/NCSA Open Source License C++ Yes, CUDA, HIP, SYCL, OpenMP offload qmcpack.org QMeCha CC BY-NC-ND Fortran Not documented — QWalk GPL-2.0 C++ Not documented qwalk.org Spartan Proprietary C, C++, Fortran Not documented wavefun.com/spartan Tinker Custom Tinker license Fortran; GPU implementations use C++/CUDA Yes tinkertools.org TransRot Custom non-commercial license Java Not documented engfac.cooper.edu/topper Towhee GPL-2.0 Fortran, C Not documented towhee.sourceforge.net TurboRVB GPL-3.0-or-later Fortran, C Yes, OpenMP offload / CUDA turborvb.sissa.it See also List of computational physics software List of quantum chemistry and solid state physics software Comparison of software for molecular mechanics modeling Comparison of nucleic acid simulation software Molecular design software Molecule editor www.molsoft.com
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