How to determine the residue of qmLSSRef in QwikMD?

From: 辛志宏 (
Date: Sun Oct 04 2020 - 20:28:28 CDT

Dear QwikMD developer,

I am learning a QM/MM simulation using QwikMD, I don't know how to determine the residue of qmLSSRef, although there is explainaion and examples regarding to qmLSSRef, which one residue will determine the closest set of solvent molecules? how to determine such a residue in a enzyme?


Description: This will indicate which residues are to be used in the determination of the COM of non-solvent QM atoms. Only these atoms will be used to determine the closest set of solvent molecules. The keyword takes a string composed of the QM group ID, the segment name and the residue ID.

Thank you in advance.

College of Food Science

Nanjing Agricultural University

Zhihong XIn

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