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

LS laksh... at gmail.com
Tue Nov 8 17:53:00 CET 2011


Hi,

Thanks a lot - that was very helpful!

On Nov 7, 6:35 pm, shoutian sun <sunshou... at yahoo.com.cn> wrote:
> 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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