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Comparison of software for molecular mechanics modeling
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<p>This is a list of computer programs that are predominantly used for <a href="/facts/Molecular_mechanics/6wPpARWP">molecular mechanics</a> calculations. </p> <ul><li>GPU – <a href="/facts/Molecular_modeling_on_GPUs/EqbMxvfS">GPU accelerated</a></li> <li>I – Has interface</li> <li>Imp – Implicit water</li> <li>MC – <a href="/facts/Monte_Carlo_molecular_modeling/tDg7wKRe">Monte Carlo</a></li> <li>MD – <a href="/facts/Molecular_dynamics/yR3DNt6U">Molecular dynamics</a></li> <li>Min – <a href="/facts/Optimization_(mathematics)/oRn8Iv5I">Optimization</a></li> <li>QM – <a href="/facts/Quantum_mechanics/BRc3Mzgr">Quantum mechanics</a></li> <li>REM – <a href="/facts/Replica_exchange/REv1b1yF">Replica exchange</a> method</li></ul> <table><tbody><tr><th>Name</th><th><a href="/facts/View_3D/HXJV14tN">View 3D</a></th><th>Model builder</th><th>Min</th><th>MD</th><th>MC</th><th>REM</th><th>QM</th><th>Imp</th><th><a href="/facts/Molecular_modeling_on_GPUs/EqbMxvfS">GPU</a></th><th>Comments</th><th><a href="/facts/Software_license/7enfIqhL">License</a></th><th>Website</th></tr><tr><td><a href="/facts/AMBER/AqkJF591">AMBER</a></td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>I</td><td>Yes</td><td>Yes</td><td>High Performance MD, Comprehensive analysis tools</td><td><a href="https://ambermd.org/GetAmber.php#amber">Proprietary</a>, <a href="https://ambermd.org/AmberTools.php">Free open source</a></td><td><a href="https://ambermd.org/">AMBER MD</a></td></tr><tr><td><a href="/facts/Abalone_(molecular_mechanics)/q6qwJTp1">Abalone</a></td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>I</td><td>Yes</td><td>Yes</td><td>Biomolecular simulations, protein folding.</td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a>, gratis, commercial</td><td><a href="http://www.biomolecular-modeling.com/Abalone/">Agile Molecule</a></td></tr><tr><td><a href="/facts/Amsterdam_Density_Functional/moCSv1k2">ADF</a></td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Modeling suite: <a href="/facts/ReaxFF/ruM43T3n">ReaxFF</a>, UFF, QM-MM with Amber and Tripos force fields, <a href="/facts/Density_functional_theory/wwz4Gqdg">DFT</a> and <a href="/facts/Semi-empirical_quantum_chemistry_method/EodfybQ1">semi-empirical methods</a>, conformational analysis with RDKit; partly GPU-accelerated</td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a>, <a href="/facts/Commercial_software/WLgyRFMh">commercial</a>, gratis trial</td><td><a href="https://www.scm.com">SCM</a></td></tr><tr><td><a href="/facts/Ascalaph_Designer/GJnlfVQq">Ascalaph Designer</a></td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>I</td><td>Yes</td><td>Yes</td><td>Molecular building (DNA, proteins, hydrocarbons, nanotubes), molecular dynamics, GPU acceleration</td><td>Mixed: free <a href="/facts/Open-source_software/HzTaB8E9">open source</a> (<a href="/facts/GNU_General_Public_License/S75KhLSX">GNU GPL</a>) & <a href="/facts/Commercial_software/WLgyRFMh">commercial</a></td><td><a href="http://www.biomolecular-modeling.com/Products.html">Ascalaph Project</a></td></tr><tr><td><a href="/facts/Avogadro_(software)/qp4U7WzA">Avogadro</a></td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>No</td><td>No</td><td>I</td><td>No</td><td>No</td><td>Molecule building, editing (peptides, small molecules, crystals), conformational analysis, 2D/3D conversion; extensible interfaces to other tools</td><td>Free <a href="/facts/Open-source_software/HzTaB8E9">open source</a> <a href="/facts/GNU_General_Public_License/S75KhLSX">GNU GPL</a></td><td><a href="http://avogadro.cc">Avogadro</a></td></tr><tr><td><a href="/facts/BOSS_(molecular_mechanics)/YF0PtBQh">BOSS</a></td><td>No</td><td>No</td><td>Yes</td><td>No</td><td>Yes</td><td>No</td><td>Yes</td><td>No</td><td>No</td><td><a href="/facts/OPLS/8GRr39e7">OPLS</a></td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a></td><td><a href="http://zarbi.chem.yale.edu/software.html#boss">Yale University</a></td></tr><tr><td><a href="/facts/CHARMM/BLqPn6xu">CHARMM</a></td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>I</td><td>I</td><td>Yes</td><td>Yes</td><td>Commercial version with multiple graphical front ends is sold by <a href="/facts/BIOVIA/fXMv42At">BIOVIA</a> (as CHARMm), formerly Accelrys.</td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a>, <a href="/facts/Commercial_software/WLgyRFMh">commercial</a></td><td><a href="https://web.archive.org/web/20090325101042/http://www.charmm.org/">charmm.org</a></td></tr><tr><td><a href="/facts/CHEMKIN/B1f4RIaj">CHEMKIN</a></td><td>No</td><td>No</td><td>No</td><td>No</td><td>No</td><td>No</td><td>No</td><td>No</td><td>No</td><td>Chemical reaction kinetics.</td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a></td><td><a href="http://www.reactiondesign.com/products/chemkin/chemkin-2/">CHEMKIN</a></td></tr><tr><td><a href="/facts/CP2K/g84Xktgq">CP2K</a></td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td><td>CP2K can perform atomistic and molecular simulations of solid state, liquid and biological systems.</td><td>Free <a href="/facts/Open-source_software/HzTaB8E9">open source</a> <a href="/facts/GNU_General_Public_License/S75KhLSX">GNU GPLv2</a> or later</td><td><a href="http://cp2k.org/">CP2K</a></td></tr><tr><td><a href="/facts/Desmond_(software)/ySny75Nt">Desmond</a></td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>Yes</td><td>No</td><td>No</td><td>Yes</td><td>High performance MD; has comprehensive GUI to build, visualize, and review results and calculation setup up and launch</td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a>, <a href="/facts/Commercial_software/WLgyRFMh">commercial</a> or gratis</td><td><a href="http://deshawresearch.com/resources.html">D. E. Shaw Research</a> <a href="https://web.archive.org/web/20130514084814/http://www.schrodinger.com/productpage/14/3/">Schrödinger</a></td></tr><tr><td><a href="/facts/Discovery_Studio/IvgQuEsa">Discovery Studio</a></td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Comprehensive life science modeling and simulation suite of applications focused on optimizing drug discovery process: small molecule simulations, QM-MM, pharmacophore modeling, QSAR, protein-ligand docking, protein homology modeling, sequence analysis, protein-protein docking, antibody modeling, etc.</td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a>, trial available</td><td><a href="http://www.3dsbiovia.com/products/collaborative-science/biovia-discovery-studio/">Dassault Systèmes BIOVIA(formerly Accelrys)</a></td></tr><tr><td><a href="/facts/Foldit/ogVIC4pD">fold.it</a></td><td>Y / I</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>I</td><td>No</td><td>No</td><td>University of Washington and The Baker Labs; structure prediction, protein folding</td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a>, <a href="/facts/Commercial_software/WLgyRFMh">commercial</a> or gratis</td><td><a href="http://fold.it/portal/">fold.it download page</a> <a href="https://web.archive.org/web/20110404020439/http://fold.it/portal/">Archived</a> 2011-04-04 at the <a href="/facts/Wayback_Machine/nmQ3a6JC">Wayback Machine</a></td></tr><tr><td><a href="/facts/FoldX/vtAzWRtr">FoldX</a></td><td>I</td><td>Yes</td><td>Yes</td><td>No</td><td>No</td><td>No</td><td>No</td><td>No</td><td>No</td><td>Energy calculations, protein design</td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a>, <a href="/facts/Commercial_software/WLgyRFMh">commercial</a> or gratis</td><td><a href="http://foldx.crg.es/">CRG</a></td></tr><tr><td><a href="/facts/GROMACS/k9uuIs0e">GROMACS</a></td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>No</td><td>Yes</td><td>I</td><td>Yes</td><td>Yes</td><td>High performance MD</td><td>Free <a href="/facts/Open-source_software/HzTaB8E9">open source</a> <a href="/facts/GNU_General_Public_License/S75KhLSX">GNU GPL</a></td><td><a href="http://www.gromacs.org/">gromacs.org</a></td></tr><tr><td><a href="/facts/GROMOS/pnmcg1P1">GROMOS</a></td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Intended for biomolecules</td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a>, commercial</td><td><a href="http://www.gromos.net/">GROMOS website</a></td></tr><tr><td><a href="/facts/LAMMPS/DgKHIKCw">LAMMPS</a></td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>I</td><td>Yes</td><td>Yes</td><td>Has potentials for soft and solid-state materials and coarse-grain systems</td><td>Free <a href="/facts/Open-source_software/HzTaB8E9">open source</a>, <a href="/facts/GNU_General_Public_License/S75KhLSX">GNU GPLv2</a></td><td><a href="http://lammps.sandia.gov/">Sandia</a></td></tr><tr><td><a href="/facts/MacroModel/XGqDa5jC">MacroModel</a></td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>I</td><td>Yes</td><td>No</td><td>OPLS-AA, MMFF, GBSA solvent model, conformational sampling, minimizing, MD. Includes the Maestro GUI which provides visualizing, molecule building, calculation setup, job launch and monitoring, project-level organizing of results, access to a suite of other modelling programs.</td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a></td><td><a href="https://web.archive.org/web/20130203094650/http://www.schrodinger.com/productpage/14/11">Schrödinger</a></td></tr><tr><td>MAPS</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>Yes</td><td>Building, visualizing, and analysis tools in one user interface, with access to multiple simulation engines</td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a>, trial available</td><td><a href="https://web.archive.org/web/20191128010114/https://www.scienomics.com/software/">Scienomics</a></td></tr><tr><td><a href="/facts/Materials_Studio/f7xr8Svp">Materials Studio</a></td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Environment that brings materials simulation technology to desktop computing, solving key problems in R&D processes</td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a>, trial available</td><td><a href="http://www.3dsbiovia.com/products/collaborative-science/biovia-materials-studio/">Dassault Systèmes BIOVIA(formerly Accelrys)</a></td></tr><tr><td><a href="/facts/MBN_Explorer/RN9rBNFH">MBN Explorer</a> + MBN Studio</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>Standard and reactive CHARMM force fields; molecular modeler (carbon nanomaterials, biomolecules, nanocrystals); explicit library of examples</td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a>, free trial available</td><td><a href="http://www.mbnresearch.com/">MBN Research Center</a></td></tr><tr><td><a href="/facts/MDynaMix/9KQku2Tc">MDynaMix</a></td><td>No</td><td>No</td><td>No</td><td>Yes</td><td>No</td><td>No</td><td>No</td><td>No</td><td>No</td><td>Parallel MD</td><td>Free <a href="/facts/Open-source_software/HzTaB8E9">open source</a> <a href="/facts/GNU_General_Public_License/S75KhLSX">GNU GPL</a></td><td><a href="http://www.fos.su.se/~sasha/mdynamix/">Stockholm University</a></td></tr><tr><td><a href="/facts/Molecular_Operating_Environment/YmhIJ3dS">MOE</a></td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>No</td><td>I</td><td>Yes</td><td>No</td><td><a href="https://web.archive.org/web/20190113221313/http://www.chemcomp.com/MOE-Molecular_Operating_Environment.htm">Molecular Operating Environment</a> (MOE)</td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a></td><td><a href="http://www.chemcomp.com/">Chemical Computing Group</a></td></tr><tr><td><a href="/facts/Ms2_(software)/xymDgPuv">ms2</a></td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>No</td><td>No</td><td>No</td><td>direct on the fly computation of large number of thermophysical properties. Main application of ms2 is on fluids.</td><td>Free <a href="/facts/Open-source_software/HzTaB8E9">open source</a></td><td><a href="https://www.ms-2.de/home.html">ms-2.de</a></td></tr><tr><td><a href="/facts/OpenMM/EqbMxvfS">OpenMM</a></td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>Yes</td><td>Yes</td><td>High Performance MD, highly flexible, Python scriptable</td><td>Free <a href="/facts/Open-source_software/HzTaB8E9">open source</a> <a href="/facts/MIT_License/8llAQtlk">MIT</a></td><td><a href="https://openmm.org/">OpenMM</a></td></tr><tr><td><a href="/facts/Orac_(MD_program)/lzoXIMSk">Orac</a></td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>No</td><td>Yes</td><td>No</td><td>Yes</td><td>No</td><td>Molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomic level</td><td>Free <a href="/facts/Open-source_software/HzTaB8E9">open source</a></td><td><a href="http://www.chim.unifi.it/orac">Orac download page</a></td></tr><tr><td><a href="/facts/NAMD/4cMkD12o">NAMD</a> + <a href="/facts/Visual_Molecular_Dynamics/J53Mox6h">VMD</a></td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>Yes</td><td>I</td><td>Yes</td><td>Yes</td><td>Fast, parallel MD, CUDA</td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a>, free academic use, source code</td><td><a href="http://www.ks.uiuc.edu/Research/vmd/">Beckman Institute</a></td></tr><tr><td><a href="/facts/NWChem/XBg0VMhy">NWChem</a></td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>No</td><td>No</td><td>Yes</td><td>No</td><td>No</td><td>High-performance computational chemistry software, includes quantum mechanics, molecular dynamics and combined QM-MM methods</td><td>Free <a href="/facts/Open-source_software/HzTaB8E9">open source</a>, Educational Community License version 2.0</td><td><a href="https://nwchemgit.github.io/">NWChem</a></td></tr><tr><td><a href="/facts/Protein_Local_Optimization_Program/5Xnr3uBc">Protein Local Optimization Program</a></td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>No</td><td>No</td><td>No</td><td>Helix, loop, and side chain optimizing, fast energy minimizing</td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a></td><td><a href="http://wiki.jacobsonlab.org/index.php/Main_Page">PLOP wiki</a></td></tr><tr><td><a href="/facts/Q_(software)/sYUjV5HD">Q</a></td><td>No</td><td>No</td><td>No</td><td>Yes</td><td>No</td><td>No</td><td>No</td><td>No</td><td>No</td><td>(I) Free energy perturbation (FEP) simulations, (II) empirical valence bond (EVB), calculations of reaction free energies, (III) linear interaction energy (LIE) calculations of receptor-ligand binding affinities</td><td>Free <a href="/facts/Open-source_software/HzTaB8E9">open source</a> <a href="/facts/GNU_General_Public_License/S75KhLSX">GNU GPLv2</a> or later</td><td><a href="http://xray.bmc.uu.se/~aqwww/q">Q</a></td></tr><tr><td><a href="/facts/Atomistix_ToolKit/YyC1XXpu">QuantumATK</a></td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Complete atomistic modeling platform for material science. It includes DFT (Plane-Wave and LCAO), Semi-empirical, and Force Field simulation engines.</td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a>, commercial</td><td><a href="https://www.synopsys.com/silicon/quantumatk.html">Synopsys QuantumATK</a></td></tr><tr><td><a href="/facts/Quantum_ESPRESSO/hzDru7DV">Quantum ESPRESSO</a></td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>No</td><td>No</td><td>Yes</td><td>I</td><td>Yes</td><td>Open-source suite focused on electronic-structure calculations and MD (particularly <a href="/facts/Car%25E2%2580%2593Parrinello_molecular_dynamics/IhUdV435">CPMD</a>), popular for its flexibility and extensive community support.</td><td>Free <a href="/facts/Open-source_software/HzTaB8E9">open source</a> <a href="/facts/GNU_General_Public_License/S75KhLSX">GNU GPLv2</a> or later</td><td><a href="https://www.quantum-espresso.org/">Quantum ESPRESSO</a></td></tr><tr><td><a href="/facts/SAMSON/YQltsErB">SAMSON</a></td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>No</td><td>Yes</td><td>No</td><td>No</td><td>Computational nanoscience (life sciences, materials, etc.). Modular architecture, modules termed SAMSON Elements</td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a>, gratis</td><td><a href="https://www.samson-connect.net">SAMSON Connect</a></td></tr><tr><td><a href="/facts/Scigress/za3SYQPB">Scigress</a></td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>No</td><td><a href="/facts/Molecular_mechanics/6wPpARWP">MM</a>, <a href="/facts/Density_functional_theory/wwz4Gqdg">DFT</a>, <a href="/facts/Semi-empirical_quantum_chemistry_method/EodfybQ1">semiempirical methods</a>, parallel <a href="/facts/Molecular_dynamics/yR3DNt6U">MD</a>, conformational analysis, Linear scaling SCF, <a href="/facts/Docking_(molecular)/IKzf94wQ">docking protein-ligand</a>, <a href="/facts/Batch_processing/hKY2rX3N">Batch processing</a>, <a href="/facts/Virtual_screening/cEJTyuHU">virtual screening</a>, automated builders (molecular dynamics, proteins, crystals)</td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a></td><td><a href="http://www.scigress.com/">SCIGRESS.com</a></td></tr><tr><td><a href="/facts/Spartan_(chemistry_software)/5I4PGBTa">Spartan</a></td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>Yes</td><td>No</td><td>Yes</td><td>Yes</td><td>No</td><td>Small molecule (< 2,000 a.m.u.) MM and QM tools to determine conformation, structure, property, spectra, reactivity, and selectivity.</td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a>, free trial available</td><td><a href="http://www.wavefun.com/products/spartan.html">Wavefunction, Inc.</a></td></tr><tr><td><a href="/facts/TeraChem/dQ175TBw">TeraChem</a></td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>No</td><td>No</td><td>Yes</td><td>No</td><td>Yes</td><td><a href="/facts/High_performance_computing/HT9NwGAN">High performance</a> <a href="/facts/GPU/PTK1RQVp">GPU</a>-accelerated <i><a href="/facts/Ab_initio_quantum_chemistry_methods/Rwuu2At1">ab initio</a></i> <a href="/facts/Molecular_dynamics/yR3DNt6U">molecular dynamics</a> and TD/<a href="/facts/Density_functional_theory/wwz4Gqdg">DFT</a> software package for very large <a href="/facts/Molecular/N9ljSfFq">molecular</a> or even <i><a href="/facts/Nanoscopic_scale/hyFgwMKM">nanoscale</a></i> systems. Runs on <a href="/facts/NVIDIA/8QfCgqbu">NVIDIA</a> <a href="/facts/GPU/PTK1RQVp">GPUs</a> and <a href="/facts/64-bit/AgvkQHkM">64-bit</a> <a href="/facts/Linux/9FvCKSTq">Linux</a>, has heavily optimized <a href="/facts/CUDA/fvPpolot">CUDA</a> code.</td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a>, trial licenses available</td><td><a href="http://petachem.com/">PetaChem LLC</a></td></tr><tr><td><a href="/facts/TINKER/JkFLmvfz">TINKER</a></td><td>I</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>I</td><td>I</td><td>Yes</td><td>Yes</td><td>Software tools for molecular design-Tinker-OpenMM<p>Software tools for molecular design-Tinker-HP</p></td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a>, gratis</td><td><a href="http://dasher.wustl.edu/tinker/">Washington University</a></td></tr><tr><td><a href="/facts/UCSF_Chimera/x4JpEHlH">UCSF Chimera</a></td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>No</td><td>No</td><td>No</td><td>No</td><td>No</td><td>Visually appealing viewer, amino acid rotamers and other building, includes Antechamber and MMTK, Ambertools plugins in development.</td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a>, free academic use</td><td><a href="http://www.cgl.ucsf.edu/chimera/">University of California</a></td></tr><tr><td><a href="/facts/Vienna_Ab_initio_Simulation_Package/ycjJ9k3A">VASP</a></td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>No</td><td>Yes</td><td>Yes</td><td>I</td><td>Yes</td><td>Highly efficient <a href="/facts/Density_functional_theory/wwz4Gqdg">DFT</a> code often used in materials science providing excellent performance on large systems.</td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a></td><td><a href="https://www.vasp.at/">VASP</a></td></tr><tr><td><a href="/facts/YASARA/vof68M8J">YASARA</a></td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>No</td><td>Yes</td><td>No</td><td>Yes</td><td>Molecular graphics, modeling, simulation</td><td><a href="/facts/Proprietary_software/9zcskxYL">Proprietary</a></td><td><a href="http://www.yasara.com/">YASARA.org</a></td></tr></tbody></table>