回复： [CP2K:3591] Centering at every MD step?
sunshou... at yahoo.com.cn
Tue Nov 8 00:35:16 UTC 2011
This keyword simply center the coordinates at
the start of the simulation.
If you want to keep the system in the center
(no rotation or/and translation), please pay attention
to the following key words:
发件人： LS <laksh... at gmail.com>
收件人： cp2k <cp... at googlegroups.com>
发送日期： 2011年11月8日, 星期二, 上午 12:23
主题: [CP2K:3591] Centering at every MD step?
I have a "center coordinates" keyword in my input, where I perform a
BOMD calculation. Does this keyword simply center the coordinates at
the start of the simulation or does it center the system at every MD
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