NAMD qm/mm: QM charge not integer

From: Chunli Yan (utchunliyan_at_gmail.com)
Date: Thu Jan 14 2021 - 11:58:24 CST

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Hello:

I compute the total charge for the QM part in QM/MM (QM is specified as
residue sidechains), but the total charge is 2.5 not integer.
Is it OK to run QM/MM?

Thanks,

Best,

*Chunli*

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