Dear Mark,
You mean do the CO simulation and then add V-site upon production run? Could you please more specific, what has to be done to avoid this error? On Fri, Apr 26, 2013 at 6:16 PM, ���������� <[email protected]> wrote: Maybe your starting configuration of atoms is too broken to be useful. Maybe you have some interaction on atom 2513 that doesn't work. Make a simple system of CO work, then do CO+vsite. Then apply those lessons to your complex system. Mark
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