ict:lab_workshop_on_cadd:day_1
Differences
This shows you the differences between two versions of the page.
Next revisionBoth sides next revision | |||
ict:lab_workshop_on_cadd:day_1 [2021/10/06 07:49] – created hindiadmin | ict:lab_workshop_on_cadd:day_1 [2021/10/06 08:52] – hindiadmin | ||
---|---|---|---|
Line 1: | Line 1: | ||
====== DAY 1 ====== | ====== DAY 1 ====== | ||
+ | 1. Open Babel | ||
+ | http:// | ||
+ | 2. BuildQSAR | ||
+ | https:// | ||
+ | 3. Pymol | ||
+ | www.pymol.org | ||
- | 1. Open Babel | + | 4. MOPAC |
+ | http:// | ||
- | http://openbabel.org/wiki/Main_Page | + | 5. Marvin sketch: |
+ | https://chemaxon.com/products/marvin | ||
- | + | ---------------------------------------------------------------------------------------------------- | |
- | 2. BuildQSAR | + | ADF: Amsterdam Density Functional software |
+ | SCM: Scientific Computing and Modeling | ||
+ | URL: http:// | ||
- | https://buildqsar.software.informer.com/2.0/ | + | Schrodinger |
+ | URL: http://www.schrodinger.com | ||
- | + | MedeA | |
+ | URL: http:// | ||
- | 3. Pymol | + | Chem3D for Windows |
+ | URL: http://www.cambridgesoft.com/ | ||
- | | + | WebMO & WebMO Pro |
+ | URL: http://www.webmo.net/ | ||
- | + | 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:// | ||
- | 4. MOPAC | + | Other GUIs for MOPAC2016™ |
- | http://openmopac.net/Download_MOPAC_Executable_Step2.html | + | Avogadro (free) is an excellent editor for preparing MOPAC input data-sets and for viewing results. |
+ | https://avogadro.cc/ | ||
- | + | 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:// | ||
- | 5. Marvin sketch: | + | 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:// | ||
- | https://chemaxon.com/products/marvin | + | AOMix (free) is software for molecular orbital (MO) analysis. It generates total, partial, and overlap population density-of-states (DOS) plots. |
+ | http://www.sg-chem.net/aomix/ |
ict/lab_workshop_on_cadd/day_1.txt · Last modified: 2021/10/07 13:26 by hindiadmin