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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.
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 Free open source, Educational Community License version 2.0 NWChem: Protein Local Optimization Program: No Yes Yes Yes ...
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods .
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.
CP2K is a freely available quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.
Dymola - modeling and simulation software based on the Modelica language. DYNAMO - historically important language used for system dynamics modelling. Ecolego - a simulation software tool for creating dynamic models and performing deterministic and probabilistic simulations. EcosimPro - continuous and discrete modelling and simulation software.
Free and open-source software portal; Chemistry Development Kit (CDK) ... Life in 3D, a collaborative and free 3D-encyclopedia of proteins and other biomolecules.
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 ...