An example on solvent shell run

The idea of this example is to make an adf-input file using a PDB file of water (hoh.pdb), in the solvent methanol. The water molecule in the adf-input file should be in the QM part, and the solvent methanol (in a box) is in MM part.

Contents of the hoh.pdb file
Usage of pdb2adf
Contents of the hoh.pdb2adf file generated by pdb2adf

 

Copyright      Terms of Use      Privacy Policy
Search:
Home
About
News
Sitemap
Contact
Why ADF?
Brochure
Demos
Trial Version
How to buy
Downloads
FAQ
Newsletters
Documentation
Community