| 12:32:35 AM PDT - Tue, Sep 23rd 2014 |
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Hi Pobmugoj,
Thank you for providing the solution to the problem. I have met the similar problem when I run lithium chloride hydrate. I defined the QM atoms and they are accepted as QM atoms. However, when I check the active.pdb file created, the li and Cl atoms are placed far away from their original positions (the remaining QM atoms are OK). As you reported, I remove the li and Cl atoms from the QM part, or remove "update lists". Unfortunately, the li and Cl atoms are still placed far away from their original positions. And I think the two atom names match with Nwchem's .I would like to povide any files . Could you offer me some advice?Thanks a lot.
zhangll
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