| 11:00:05 AM PDT - Tue, Apr 29th 2014 |
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First, I would strongly discourage using NWChem classical MD module to simulate TiO2 crystalline state, especially if you are new to this area. MD module is oriented more towards soft mater systems. You would be much better off looking into plane wave module.
Some of the problems you see likely coming from the fragment file. You should remove all the connectivity fields from there (the ones that have two numbers, e.g. "1 2"). You also should put charges into the fragment file. Your setup also has no information about the periodic nature of the system (e.g. cell size).
Marat
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