ict:lab_workshop_on_cadd:day_1
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+ | ====== DAY 1 ====== | ||
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+ | <WRAP center round box> | ||
+ | [[ict: | ||
+ | </ | ||
+ | |||
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+ | 1. Open Babel | ||
+ | http:// | ||
+ | |||
+ | 2. BuildQSAR | ||
+ | BuildQSAR is a free program designed to help the QSAR practitioner on the task of building and analyzing quantitative models through regression analysis. The main part of the program is a spreadsheet, | ||
+ | |||
+ | 3. Pymol | ||
+ | www.pymol.org | ||
+ | |||
+ | 4. MOPAC | ||
+ | http:// | ||
+ | |||
+ | 5. Marvin sketch: | ||
+ | https:// | ||
+ | |||
+ | ---------------------------------------------------------------------------------------------------- | ||
+ | |||
+ | ADF: Amsterdam Density Functional software | ||
+ | SCM: Scientific Computing and Modeling | ||
+ | URL: http:// | ||
+ | |||
+ | Schrodinger | ||
+ | URL: http:// | ||
+ | |||
+ | MedeA | ||
+ | URL: http:// | ||
+ | |||
+ | Chem3D for Windows | ||
+ | URL: http:// | ||
+ | |||
+ | WebMO & WebMO Pro | ||
+ | URL: http:// | ||
+ | |||
+ | JSmol (free) is a very popular versatile JAVA-based program that allows structures to be examined in detail, including molecular orbitals. If keyword HTML is used, MOPAC will write a simple web-page that can be opened using JSmol. | ||
+ | http:// | ||
+ | |||
+ | Other GUIs for MOPAC2016™ | ||
+ | |||
+ | Avogadro (free) is an excellent editor for preparing MOPAC input data-sets and for viewing results. | ||
+ | https:// | ||
+ | |||
+ | Molden (free) is a good pre/post processing program of molecular and electronic structure that runs on Windows, Mac, and Linux. Z-matrix editing of geometries. | ||
+ | http:// | ||
+ | |||
+ | MoCalc2012 (free) Graphical User Interface for MOPAC, GAMESS (US), Firefly and ORCA | ||
+ | http:// | ||
+ | |||
+ | Pcmodel by Serena Software is a pre/post processing program of molecular and electronic structure that runs on Windows, Linux, and Macintosh. | ||
+ | http:// | ||
+ | |||
+ | MolWorks (free) is a molecular builder and pre/post interface to MOPAC and other programs. It runs on Windows, Linux, and Mac. | ||
+ | http:// | ||
+ | |||
+ | Winmostar (free for students) is a Japanese and English language pre/post processing program of molecular and electronic structure that runs on Windows. | ||
+ | http:// | ||
+ | |||
+ | Facio (free) | ||
+ | http:// | ||
+ | |||
+ | HyperChem is a complete molecular modeling suite that runs under Windows and Mac. Allows editing, e.g. adding hydrogens. | ||
+ | http:// | ||
+ | |||
+ | AOMix (free) is software for molecular orbital (MO) analysis. It generates total, partial, and overlap population density-of-states (DOS) plots. | ||
+ | http:// |