Minimization Lesson, Introduction

In the lesson on minimizing a molecule, you will minimize a cyclic pentapeptide, cyclo-[gly-pro-gly-ala-arg], with the Discover 95.0 program (via the Discover_3 module of the Insight molecular modeling program), using the default cascade method. This minimization method employs the steepest descents, conjugate gradients, and Newton-Raphson algorithms in sequence.

The main topics covered in this lesson include:

Setting up a simple minimization.
Specifying what is to be output at the end of a run.
Starting the minimization calculation.
Comparing the minimized and initial structures.
Finding out the energy of the minimized structure.

Additional topics include:

Starting an Insight tutorial.
Setting display defaults for molecules.
Bringing a molecule into the Insight display area.
Accessing the Discover program from the Insight interface.
Informing the Discover program of the system you want to work with.
Deleting a structure from the Insight display area.

Minimization Lesson, Instructions

Annotated input file.
Annotated output file.

Main access page

Insight UIF access.

Insight UIF - Tutorial access