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Collaborative Computational Project
Number 14
(CCP14)
For Single Crystal and Powder Diffraction
(Freely Available Crystallographic Software for Students and Academia)
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Collaborative Computational Project Number 14
for Single Crystal and Powder Diffraction
CCP14
Starting Links to 2D to 3D Model Builders and Molecular Modelling Software
The CCP14 Homepage is at http://www.ccp14.ac.uk
Agile Molecule - AGM View and AGM Build - Alexey Nikitin
- Contact: amnikitin@physc.su.se
- AGM View - freeware (Windows and Linux - OpenGL required)
- 3 Dimensional molecular viewer which shows molecular models and provides some geometry editing capabilities.
- AGM Build - freeware - (Windows and Linux - OpenGL required)
- A molecular builder and conformational editor.
- Geometry editing
- Lattice building
- Building of chain molecules
- Chains with predetermined conformations
- Charges and atom types according to selected Force Field
- AGM Build can be used for interactive model preparation for molecular
dynamics simulations with package MDynaMix / MDX.
- The original website is at http://www.agilemolecule.com/index.htm
- The website also contains a commerical extension to AGM Build to include amino acids
- Performance and Evaluation of 3D Model Builders -
Evaluation of 3D Structure Generators Revisited -
http://vermeer.organik.uni-erlangen.de/software/corina/xrayeval.html
DPT Fast Stereolithography - http://www.dpt-fast.com/
-
Rapid Prototyping using SLS, SLA, FDM, urethane casting, injection
molding,
and metal casting.
- Can take 3d CAD files and bring them to reality.
CORINA (COoRdINAtes): "A powerful and reliable tool for the generation of 3D atomic coordinates" (2D to 3D conversion)
- Pro Chemist Model -
http://pro.chemist.online.fr
- Computer Aided Chemistry and Biotechnology Software for Silicon Graphics -
http://www.chemie.fu-berlin.de/chemistry/misc/chemsoft.html
- Computational Chemistry Software -
http://www.chamotlabs.com/cl/Freebies/Software.html
- Computational Chemistry Software -
http://www.ccl.net/cca/documents/chamotlabs/Software.shtml
- Flash Fire Designs -
http://www.flashfire.com/
- Molecular Modelling Software (with weblinks to mentioned software) -
http://www.infochem.co.uk/software/modelling/index.htm
- Demo software and freeware (including IR software) with weblinks -
http://www.softshell.com/FREE/IndexX.html
- Cobra 3D Model Builder (2D to 3D conversion) - Oxford Molecular -
http://www.oxmol.com
- ChemWindow (2-D and 3-D Chemical Structure Presentations) -
http://www.softshell.com/
- Molecules 3D from Molecular Arts Corporation (Windows and Mac): (2-D to 3-D Chemical Structure Presentations, Building and Optimisation) -
http://www.molecules.com/products.shtml
- ChemDraw (2-D and 3-D Chemical Structure Presentations) -
http://www.camsoft.com/
- ISISDraw (2-D Chemical Structure Presentations) -
http://www.mdli.com/download/idrawdown.html
- Chemistry 4-D Draw (2-D Chemical Structure Presentations, Nomencalture) -
http://www.cheminnovation.com/chem4dd.html
- ArgusLab Molecular Modeling Program -
http://www.planaria-software.com
- The STR3DI Molecular Modelers by EXORGA (including the QVBMM molecular mechanics force field) -
http://www.exorga.com |
http://www.exorga.com/exorga0.htm.
Downloadables:
http://www.exorga.com/exorga6.htm.
- Beilstien Information (Organic Chemistry) -
http://www.belstein.com/
- ACD/Labs: Windows-based structure drawing and analysis tools - ACD/ChemSketch - Advanced Chemistry Development Inc -
http://www.acdlabs.com |
http://acdlabs.co.uk/
- Chem-X - molecular modeling programs for Macintosh, PC (Windows, Windows/95)
and UNIX computer systems - Chemical Design, Ltd. -
http://www.netsci.org/Companies/CDL/top.html |
http://www.oxmol.com |
http://www.oxmol.com/prods/chem-x/
- Concord: quickly generate 3D structures from 2D or 2.5D connection tables - Tripos Associates -
http://www.tripos.com
- MOE (Molecular Operating Environment) - Molecular Builders from the Chemical Computing Group -
http://www.chemcomp.com/feature/builders.htm
- Galaxy: 2D and 3D molecule building software.-
http://www.am-tech.com/galaxysummary.html
- SCARECROW (replaced by gOpenMol): A program for the display of molecular
structures and the analysis of molecular dynamics trajectories -
http://www.csc.fi/lul/chem/scarecrow/jmg_scare.html
- ChemWeb - Draw GIFS of 2D Chemical Structures for the Web:
http://www.softshell.com/FREE/ChemWeb/cw-pages.html
- List of Molecular Modelling Software:
http://www.infochem.co.uk/software/modelling/index.htm
- Spock is a full-featured molecular graphics program,
knows about crystallographic symmetry (and also allows shared screens/conferencing over the internet):
http://quorum.tamu.edu/spock/
- Spartan/PC Spartan: "Full range of computational methods, conformation searching, interfaces, and
much more, this is our most powerful package. Organics, Inorganics, PolyPeptides" -
http://www.wavefun.com/software/software.html
- ZINDO: "molecular electronic structure programs" -
http://www.qtp.ufl.edu/zindo.html
- StrukEd (2D drawing and conversion to 3D) -
http://www.softshell.com/FREE/ChemWeb/cw-pages.html
- CONVERTER - Biosym Technologies
- HyperChem
- Sketcher (in Insight II) : draws molecules in 2D and automatically convert them to 3D models.
- INTERCHEM is a molecular modeling system designed for use on Silicon Graphics workstations.
- Latticepatch is an interactive graphics program for data collection optimisation for CCD systems.
- MacroModel is a molecular mechanics/dynamics program - W. Clark Still, Columbia University.
- Molecular Presentation Graphics - Windows based chemical structure drawing program - ACS Software.
- MOPAC (Molecular Orbital PACkage) is a general purpose semiempirical molecular
orbital package developed by J.J.P. Stewart and co-workers
- Refer QCPE - Quantum Chemistry Exchange Program:
http://www.ccl.net/cca/html_pages/qcpe/QCPE/index.html
- Rules and Mailing List:
http://www.ccl.net/chemistry/aboutccl/rules/index.shtml
- QCPE Software Catalog:
http://www.ccl.net/cca/html_pages/qcpe/QCPE/catalog.html.shtml
- QCPE Software Catalog: Scattering and Crystallography :
http://www.ccl.net/cca/html_pages/qcpe/QCPE/section06.html.shtml
- 187. Coupled Channel Scattering Matrices
- 229. CLASTR: Monte Carlo Quasi-Classical Trajectory Program
- 187. Coupled Channel Scattering Matrices
- 229. CLASTR: Monte Carlo Quasi-Classical Trajectory Program
- 248. CTAMYM: Modification of the Atomic-Diatomic Quasi- Classical Trajectory Program
CLASTR (QCPE 229)
- 273. A+BC: General Trajectory Program
- 305. MOLMOL: Potential Energy Surfaces for the Interaction of Two Linear Molecules
- 316. MINI A+BC: Minicomputer-Adapted Version of the QCPE 273 General Trajectory
Program
- 352. RXN1D: A Program to Solve the Quantum Collinear Reactive Scattering Problem
- 359. RXN1D: A Program to Solve the Quantum Collinear Reactive Scattering Problem (IBM
Version)
- 451. HOTATOM: Stochastic Program for Simulated Collision Events
- 453. MERCURY: A General Monte Carlo Classical Trajectory Program
- 472. TDPT: Exponential Time-Dependent Perturbation Theory for Inelastic Scattering
- 46. SYMPRO: Symmetry Projection Program
- 149. CARTCORD: Cartesian Coordinates for Lattice Atoms in a Crystal
- 163. IRREP: Description of a FORTRAN Program for the Calculations of Irreducible
Representations of Finite Groups
- 201. CRYSMO: CNDO-MO Calculations on Hydrogen-Bonded Molecular Crystals
- 215. DIHEDR: Subroutine to Calculate the Value and the Sign of the Dihedral Angle of 4
Atoms Bonded L1-L2-L3-L4
- 216. Crystal-Field Splitting Calculations for Trivalent Lanthanide Ions (Main Program and
Eleven Subroutines)
- 222. MADE: Coulombic Lattice Energy of an Ionic Crystal
- 259. SYMPRJ/SYMPW: Symmetry Projection Programs
- 325. MCA: A General Program for Molecular Crystals Analysis
- 331. PPUR: Powder Pattern Program
- 345. GHMC: A Computer Program for Generating Hydrogen Atom Positions
- 373. PCK5/PCK6: Molecular Packing Analysis in Crystals
- 377. Programs for the Calculation of Normal Modes and Structure Factors for Crystals and
Molecules
- 392. JKNIFE: A Nonparametric Statistical Test of Variance
- 442. ANVPDA: Analysis of N Vertex Polyhedral Dihedral Angles
- 467. PARST: Routines for Calculating Molecular Parameters from Results of Crystal-Structure
Analysis
- 481. PCK83: A Crystal Molecular Packing Analysis Program
- 520. POWDRFIT: Derivation of Unit-Cell Parameters from Powder Pattern
- 521. CLUST: Simulation of the Intensity Diffracted by a Spherical Cluster
- 548. PCK83: A Crystal Molecular Packing Analysis Program (IBM 3090 Version)
- 550. PDM87: Least-Squares Net Atomic Charges or Site Multipoles from the Surrounding
Molecular Electric Potential