回复: [CP2K:3591] Centering at every MD step?

shoutian sun sunshou... at yahoo.com.cn
Tue Nov 8 01:35:16 CET 2011


Hi LS,
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:

     ANGVEL_TOL 
     COMVEL_TOL 
     ANGVEL_ZERO  


Regards,



________________________________
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?

Hi,

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
step?

Thanks!

LS

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