[CP2K-user] COLVAR DISTANCE Setting

[sm...@gmail.com]

Dear Marcella,
Thanks so much for your quick reply.
Have a nice day,
Mengzi

在2020年8月14日星期五 UTC+8 下午5:01:04<Marcella Iannuzzi> 写道：

> Dear Mengzi
> yes it is.
> Regards
> Marcell
>
>
> On Friday, August 14, 2020 at 10:40:33 AM UTC+2 sm... at gmail.com wrote:
>
>> Dear CP2K users,
>>
>> I intend to set the reaction coordinate to be the distance between ATOM 
>> index 29 and the geometrical center of ATOM index 3 6 9 12.
>> Is the syntax in the following way?
>>
>>          &COLVAR
>>              &DISTANCE
>>                 ATOMS 1 2
>>                 &POINT
>>                      TYPE GEO_CENTER
>>                     ATOMS 29
>>                 &END POINT
>>                &POINT
>>                     TYPE GEO_CENTER
>>                     ATOMS 3 6 9 12
>>                &END POINT
>>             &END DISTANCE
>>         &END COLVAR
>>
>> Best,
>> Mengzi 
>>
>
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