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2. Comparison of software for molecular mechanics modeling

   en.wikipedia.org/wiki/Comparison_of_software_for...

   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 Institute: NWChem: No No Yes Yes No No Yes No No High-performance computational chemistry software, includes quantum mechanics, molecular dynamics and combined QM-MM methods

3. List of molecular graphics systems - Wikipedia

   en.wikipedia.org/wiki/List_of_molecular_graphics...

   Free open-source, GPL C++, Qt, extensible via Python modules BALL: Molecular dynamics MM NMR: LGPL open-source: Standalone program [7] Cn3D: Free open-source: Standalone program [8] In the NCBI C++ toolkit Coot: XRD: Free open-source: Gabedit: XRD MM: Free open-source: C [9] Jmol: Free open-source: Java (applet or standalone program) Transpiled ...

4. List of chemical process simulators - Wikipedia

   en.wikipedia.org/wiki/List_of_chemical_process...

   This is a list of software used to simulate the material and energy balances of chemical process plants. Applications for this include design studies, engineering studies, design audits, debottlenecking studies, control system check-out, process simulation, dynamic simulation, operator training simulators, pipeline management systems, production management systems, digital twins.

5. List of free and open-source software packages - Wikipedia

   en.wikipedia.org/wiki/List_of_free_and_open...

   This is a list of free and open-source software (FOSS) packages, computer software licensed under free software licenses and open-source licenses. Software that fits the Free Software Definition may be more appropriately called free software ; the GNU project in particular objects to their works being referred to as open-source . [ 1 ]

6. GAMESS (US) - Wikipedia

   en.wikipedia.org/wiki/GAMESS_(US)

   The GAMESS (US) software also provides a comprehensive bonding analysis technique based on the Quasi-Atomic Orbital (QUAO) analysis proposed by professor Klaus Ruedenberg. The QUAO analysis provides a quasi-atomical perspective of bonding molecular orbitals in molecules. These are oriented orbitals which show the bonding direction.

7. Avogadro (software) - Wikipedia

   en.wikipedia.org/wiki/Avogadro_(software)

   Molecule builder-editor for Windows, Linux, Unix, and macOS. All source code is licensed under the GNU General Public License (GPL) version 2. Supported languages include: Chinese , English , French , German , Italian , Russian , Spanish , and Polish .

8. Tinker (software) - Wikipedia

   en.wikipedia.org/wiki/Tinker_(software)

   The core of the software is a modular set of callable routines which allow manipulating coordinates and evaluating potential energy and derivatives via straightforward means. Tinker works on Windows, macOS, Linux and Unix. The source code is available free of charge to non-commercial users under a proprietary license.

9. SIESTA (computer program) - Wikipedia

   en.wikipedia.org/wiki/SIESTA_(computer_program)

   SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is an original method and its computer program implementation, to efficiently perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.