How to determine the residue of qmLSSRef in QwikMD?

From: 辛志宏 (xzhfood_at_njau.edu.cn)
Date: Sun Oct 04 2020 - 20:28:28 CDT

• Next message: Almeida-Hern�ndez, Yasser, Dr.: "Drude equilibration"
• Previous message: Kodituwakku,Dimuthu Nirmani: "Re: renumbering and rewriting a trajectory"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

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?
https://www.ks.uiuc.edu/Research/qmmm/

qmLSSRef

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

• Next message: Almeida-Hern�ndez, Yasser, Dr.: "Drude equilibration"
• Previous message: Kodituwakku,Dimuthu Nirmani: "Re: renumbering and rewriting a trajectory"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Thu Dec 31 2020 - 23:17:14 CST