Scigress

Question 1

What is Scigress?

Answer 1

Scigress is a molecular modelling package produced by Fujitsu and based on CAChe (Computer Aided Chemistry).

Question 2

What are the purposes and functions of Scigress?

Answer 2

Scigress is able to perform a wide variety of force field-based calculations and quantum calculations. Scigress is a general-purpose chemistry modelling program.

Question 3

How to start Scigress?

Answer 3

Log into the Durham Windows Desktop, find SCIGRESS 3.4 from the apphub, click on Launch to start the Scigress software. On Linux: click on Applications | Science | Scigress.

Question 4

What is caused by the bug in the Windows version?

Answer 4

An existing project may be opened in italics and a chemical sample file may not be found by manual browsing.

Question 5

What is the file type for Scigress objects?

Answer 5

Chemical structures are stored with the ‘.csf’ extension. Starting a project creates a sample file called ‘ChemicalSample.csf’.

Question 6

The practical exercises:

Answer 6

1) Use the drawing tool to build ethane
2) Viewing structures
3) Editing structures
4) File Operations
5) Making Measurements and changing things
6) Carrying out an “experiment”
7) Dihedral Driver Calculations
8) A Ramachandran Map
9) Conformation Searching
10) Quantum Chemical Calculations
11) Application to a liquid crystal molecule