Distance colvar using Centre-of-Mass

[Marcella Iannuzzi]

CP2K_INPUT <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / SUBSYS 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS.html> / COLVAR 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR.html> / 
DISTANCE 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/DISTANCE.html>
 / POINT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/DISTANCE/POINT.html>


On Wednesday, February 1, 2017 at 12:27:20 PM UTC+1, cjor wrote:
>
> Hi, thanks.
>
>  Where is the point feature in the DISTANCE colvar? I can't find this 
> option.
> I do NOT want a plane defined.
>
>     &COLVAR
>        &DISTANCE_POINT_PLANE
>         &POINT
>           TYPE GEO_CENTER
>           ATOMS 1
>         &END
>         &POINT
>           TYPE GEO_CENTER
>           ATOMS 48
>         &END
>         &POINT
>           TYPE GEO_CENTER
>           ATOMS 60
>         &END
>         &POINT
>           TYPE GEO_CENTER
>           ATOMS  69 70
>         &END
>           ATOMS_PLANE 1 2 3 
>           ATOM_POINT 4
>        &END DISTANCE_POINT_PLANE
>
>
> On Tuesday, 31 January 2017 16:08:02 UTC, cjor wrote:
>>
>> Hello,
>>
>> Is there a way to code a centre-of-mass point in CP2K.
>>
>>
>> I want to use a distance colvar, *not *a distance to a plane etc.
>>
>>
>> ?
>>
>>
>>
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