Regarding to the parameters of QwikMD

From: 辛志宏 (xzhfood_at_njau.edu.cn)
Date: Tue Sep 22 2020 - 09:42:12 CDT

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Dear all,

I am running an enzyme MD with a water box by a QM/MM calculation referring the parameters setup from QwikMD QM/MM sample, these parameters are essential for a QwikMD, however,

namd works with or without the following parameters by namd simulation, I wonder these parameters are essential or not for a QM/MM simulation by namd.

charmrun ++local +p16 +isomalloc_sync namd2 YZZ-QM-Ann-921.namd | tee YZZ-QM-Ann-921.namd.log

Can anyone give some suggestion?

Thank you in advanced.
 
QMLiveSolventSel off

QMLSSResname TIP3

QMLSSFreq 50

QMLSSMode dist

QMLSSRef "1 RP1 9"
 
QMChargeMode mulliken

Zhihong Xin

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