Topics

1

General Questions and Answers / .py file from geometry optimisation

« on: February 11, 2011, 01:58 »

Using VNL 10.8 I created a script that I did a geometry optimisation on and had a look at the trajectory file in the viewer window. Is there a way to get a script from this .nc file to use in DFT calculations? I attempted to open it using word pad and copy the cooridinates of the final relaxed configuration but I think there must be an easier way.

2

General Questions and Answers / Lattice surface structure

« on: January 19, 2011, 03:30 »

I'm trying to create double bonds at the surface of the diamond lattice provided in the crystal cupboard. I thought it might be possible to drag and drop the template given in the crystal cupboard into the Molecular Builder but this is not the case. Is there any to do this?