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cation molecule interaction Date: 2023/04/26 15:57 Name: Yong-Hong Zhao   <zhaoyonghong@sicnu.edu.cn> Dear All, I want to perform a calculation for K+ - nucleotide complex. Parameter scf.system.charge is used to give a uniform background charge. It looks like improper for K+, where the charge is localized. How can I do it? Thank you very much. Best, Yong-Hong

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Re: cation molecule interaction ( No.1 ) Date: 2023/05/18 08:25 Name: T. Ozaki Hi, The charge trasnfer is a consequence by an interaction of a metal atom and a molecule, and is not enforced from the beginning in the calculation. If you want to enforce such a situation, the OpenMX Ver. 3.9 does not support the predefined charge transfer, which may require to introduce a locally defined chemical potential for each part of the system.  Regards, TO

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