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--- ict:lab_workshop_on_cadd:day_1 [2021/10/06 07:49] – created hindiadmin
+++ ict:lab_workshop_on_cadd:day_1 [2021/10/07 13:26] (current) – hindiadmin
@@ Line 1: / Line 1: @@
+---json
+{
+    "canonical":"lab_workshop_on_cadd:day_1",
+    "title":"lab_workshop_on_cadd/day_1",
+     "description":"lab_workshop_on_cadd/day_1"
+}
+---
 ====== DAY 1 ======
+<WRAP center round box>
+[[ict:lab_workshop_on_cadd:start|CADD WORKSHOP]] [[day_2|Day 2]] [[day_3|Day 3]]  [[day_4|Day 4]]
+</WRAP>
-. Open Babel
+. Open Babel
 http://openbabel.org/wiki/Main_Page
+. 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, in which the user can enter with the data set composed by the structure definition of the compounds, one or more types of biological activity values and many physicochemical properties.
-. BuildQSAR
+. Pymol
+www.pymol.org
-   https://buildqsar.software.informer.com/2.0/
+. MOPAC
+http://openmopac.net/Download_MOPAC_Executable_Step2.html
+. Marvin sketch:
+https://chemaxon.com/products/marvin
-. Pymol
+----------------------------------------------------------------------------------------------------
-    www.pymol.org
+ADF: Amsterdam Density Functional software
+SCM: Scientific Computing and Modeling
+URL: http://www.scm.com/
+Schrodinger
+URL: http://www.schrodinger.com
-. MOPAC
+MedeA
+URL: http://www.materialsdesign.com
-     http://openmopac.net/Download_MOPAC_Executable_Step2.html
+Chem3D for Windows
+URL:  http://www.cambridgesoft.com/
+WebMO & WebMO Pro
+URL: http://www.webmo.net/index.html
-. Marvin sketch:
+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.  For examples, see Molecules, Solids, and Animations.
+http://jmol.sourceforge.net/
+Other GUIs for MOPAC2016™  (either untested or unsupported)
+Avogadro (free) is an excellent editor for preparing MOPAC input data-sets and for viewing results.   Runs on Windows, Mac, and Linux.
+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://www.cmbi.ru.nl/molden/molden.html
+MoCalc2012 (free) Graphical User Interface for MOPAC, GAMESS (US), Firefly and ORCA
+http://sourceforge.net/projects/mocalc2012/
+Pcmodel by Serena Software is a pre/post processing program of molecular and electronic structure that runs on Windows, Linux, and Macintosh.
+http://www.serenasoft.com/  http://www.serenasoft.com/prices.html
+MolWorks (free) is a molecular builder and pre/post interface to MOPAC and other programs. It runs on Windows, Linux, and Mac.
+http://www.molworks.com/en/
+Winmostar (free for students) is a Japanese and English language pre/post processing program of molecular and electronic structure that runs on Windows.
+http://winmostar.com/
+Facio (free)  is a 3D-Graphics program for molecular modeling and visualization of quantum chemical calculations. Facio is available only for Windows platform .
+http://www1.bbiq.jp/zzzfelis/Facio.html
+HyperChem is a complete molecular modeling suite that runs under Windows and Mac. Allows editing, e.g. adding hydrogens.
+http://www.hyper.com/
-     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/