Mittwoch, 30. März 2011

GAMESS 001: Files

A short introduction into the files obtained from running GAMESS calculations.
Which file containes what, where to find coordinates from optimization jobs and how to efficiently transfer them to new input files.
There is a tool called DATAGAM which can fetch various $GROUP content from GAMESS files. It's not exactly clear to me how it works, but by issuing the following command, at least I was able to transfer the equilibrium geometry to a new file.

mzh @ ~/software/DATAGAM $ datagam -G 4-2-a-1-1-rm1--rm1.log
This is optimize run
Equilibrium geometry (with unique and all coordinates) will be saved to file OPTMZ

Keine Kommentare:

Kommentar veröffentlichen