[CP2K-user] [CP2K:18587] Re: Problem about the unit of COORDINATION in wall POSITION section.

廉永健(lianyongjian) j2277388097 at gmail.com
Wed Mar 29 11:49:59 UTC 2023


在2023年3月29日星期三 UTC+8 18:11:39<Marcella Iannuzzi> 写道:

> Hi ?
> No needs to set any units in this case. cp2k will interpret it correctly. 
> Regards
> Marcella
> On Wednesday, March 29, 2023 at 10:08:15 AM UTC+2 廉永健(lianyongjian) wrote:
>> I am trying to get a reaction FES by metadynamic , and the CV is 
>> two COORDINATION. I need to set some restrictions  so as to achieve 
>> reaction  . So i read the section  WALL in  manual , i am confused about 
>> the unit of COORDINATION in the wall POSITION section. The coordination 
>> number should be unitless . How should I set  up  in  wall POSITION section[image: 
>> 屏幕截图 2023-03-29 160748.png]

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