LCModel package

Installing & Testing the LCModel package

Requirements
Installation and test run
Documentation
Further Tests
License
Further comments on Computers

Requirements:

A Linux PC with an AMD or Intel processor(s) (including x86-64). No Microsoft or Apple versions are planned. Many are running Linux (with LCModel) and MS Windows simultaneously using VMWare or VirtualBox. Further comments are below.
900 MByte of free disk space.
You must be able to print or display PostScript files (or convert PostScript, e.g., to PDF with Adobe Acrobat Distiller).
An X-windows display. (This is checked for you in Step 2 of the test run below.)
The installation is very simple, even for non-experts:
- You log on under your normal username (not root);
- And you can at any time completely remove your installed package (including all output from the tests) with the command:
  $HOME/.uninstall-lcmodel

Free installation and test run:

Download the package by clicking on the following filename:

lcm-linux.tar (7.2Mbyte);
Install and test the package with:
```
   tar xf lcm-linux.tar
   ./install-lcmodel
```
Note that the last command starts with a dot.
(If you get an error message about not being able to open or connect to your display, then click here.)
Chapter 4 of the User's Manual has more information on installation and displaying the results.
Compare your test-run results (also in $HOME/.lcmodel/test/output/test.ps) with PLOTs 1-4 in the documentation:

Documentation

The User's Manual (in $HOME/.lcmodel/doc/manual.pdf) is a full reference manual (177 pages), and most users only need to read a small part of it (as outlined in the overview in Sec. 1.1). Chapter 4 explains the test runs in detail. Also print out $HOME/.lcmodel/doc/figures.pdf (29 pages), and bind it separately from the manual. If possible, print both in duplex mode (both sides of a sheet).

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Further Tests

You can run your own data. LCModel will stop, but only after plotting the absolute value of your spectrum. So, you can test data conversion and input to LCModel.

LCMgui guides you through these extra tests. To start a new LCMgui session, you enter

   cd $HOME/.lcmodel
   ./lcmgui

(Note that the last command starts with a dot. The manual specifies how you can easily reduce these two commands to simply lcmgui.)

You can further test and configure all the facilities of LCMgui by installing a false license, as specified in Section 4.2.5 of the LCModel manual.

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License

A small license file that you obtain with your license fully enables your LCModel package to analyze all data (not just the test data).

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Further comments on Computers

An LCModel analysis makes nearly full use of one processor's speed. It makes no use of multiple processors, unless several analyses run simultaneously.
There is very little input/output or demands on graphics, memory or disk storage.
Linux PCs are very fast with LCModel. A 2.0 GHz PC is faster than any Unix workstation that I have ever used. A PC with 512 kB cache and 512 MB memory should be sufficient, at least for a single user.
LCModel should run with almost any Linux distribution from the last 8 years. Most popular are Red Hat, CentOS, Fedora & Ubuntu.
You should check all of this on your own computer(s) with the free download and test runs.

Contact LCMODEL Inc.: sp@lcmodel.CA

Last modified: 04 December 2011