Móilín Introduction

Short Description of overall strategy.

Móilín Stand-alone When Moilin is started outside Oscail it always starts up in the folder \moilin\scratch with the jobname set to ptest and all atoms purged. The simplest strategy is to build into or load existing molecules into the ptest job and to use the Save Current Job As option to save any molecule created.

Móilín under Oscail Under Oscail the same approach is possible if the Ptest\moilin\scratch option is selected from File on the Oscail Menu before Moilin is started.

General Operating Principles Moilin starts in Display mode in which the model may be rotated using left click and drag or the cursor keys (shift left-right cursor = Xrot).
When the program is idle in Tinker, Build, Mopac, Gamess or Iconc modes a right click will return to Display mode.

The best way to learn how to use Moilin is to look at some of the tutorials and then try to emulate one of the examples which is close to what you would like to do.


More Details
is a molecule builder and viewer which acts a front end for Tinker, Mopac, Gamess and Iconc.
Tinker provides Molecular mechanics modelling.
Mopac provides semi-empirical M.O. calculations (AM1, PM3 etc.) and MO plots.
Iconc provides extended Huckel calculations and permits modelling of some transition metal compounds.
Gamess provides semi-empirical M.O. calculations (AM1, PM3 etc.) and high-level HF and dft orbital plots are provided for B3LYP 3-21G and B3LYP 6-31G.
Mopac and Iconc are supplied in the Moilin download.
It is possible to build and optimize molecules using mouse clicks. Moilin is very easy to use.

There are two versions of Móilín version X and version 9. Version X may be started stand alone or using the M button on the Oscail toolbar. Version 9 is started from within Moilin-X or using the Móilín-9 option on the Oscail Roinn 2 tab dialog. Version X is easy to use, has rendered graphics, high quality hard copy,  automatic dihedral angle scan and connections to TinkerMopac, Gamess and Iconc. Version 9 has simpler faster graphics, optimisation using Tinker and more advanced molecule handling features e.g. it can move molecules relative to one another do molecular fitting, origin shift and axes display.

It is important that crystallographic operations are kept separate from Moilin operations.
The software makes an effort to avoid problems. Moilin will examine the current directory contents on startup and will refuse to start if
(a) the Library directory is in the path or
(b) the directory contains only crystallography files.
Moilin will overwrite INS files in the current directory by default. If you use Oscail and FORMATS to generate an input file for Moilin from an INS file a new directory is requested to try to prevent problems.