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The source code is available free of charge to non-commercial users under a proprietary license. The code is written in portable FORTRAN 77, Fortran 95 or CUDA with common extensions, and some C. Core developers are: (a) the Jay Ponder lab, at the Department of Chemistry, Washington University in St. Louis, St. Louis, Missouri.
Free open source MIT: OpenMM: Orac: No No Yes Yes No Yes No Yes No Molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomic level Free open source: Orac download page: NAMD + VMD: Yes Yes Yes Yes No Yes I Yes Yes Fast, parallel MD, CUDA Proprietary, free academic use, source code Beckman ...
SIESTA's backronym is the Spanish Initiative for Electronic Simulations with Thousands of Atoms. Since 13 May 2016, with the 4.0 version announcement, SIESTA is released under the terms of the GPL open-source license. Source packages and access to the development versions can be obtained from the DevOps platform on GitLab. [2]
The RI-MP2 and the RI-CC code benefit from a MPI/OpenMP parallelization model allowing for great scaling and fast calculations. GAMESS (US) also has a series of fragmentation methods that allow the user to target larger molecular systems by partitioning a large molecule into smaller, more feasible fragments.
The COCO Simulator is a free-of-charge, non-commercial, graphical, modular and CAPE-OPEN compliant, steady-state, sequential simulation process modeling environment. It was originally intended as a test environment for CAPE-OPEN modeling tools but now provides free chemical process simulation for students.
The GROMACS project originally began in 1991 at Department of Biophysical Chemistry, University of Groningen, Netherlands (1991–2000). Its name originally derived from this time (GROningen MAchine for Chemical Simulations) although currently GROMACS is not an abbreviation for anything, as little active development has taken place in Groningen in recent decades.
Exabyte.io [7] - a cloud-native integrated platform for nanoscale modeling, supporting simulations at multiple scales, including Density Functional Theory and Molecular Dynamics; JCMsuite – a finite element analysis software for simulating optical properties of nanostructures; LAMMPS – Open source molecular dynamics code
It also includes tools for working with volumetric data, sequence data, and arbitrary graphics objects. Molecular scenes can be exported to external rendering tools such as POV-Ray, RenderMan, Tachyon, Virtual Reality Modeling Language , and many others.