From: 辛志宏 (xzhfood_at_njau.edu.cn)
Date: Tue Sep 22 2020 - 09:42:12 CDT
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.
QMLSSRef "1 RP1 9"
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