[CP2K:8392] Re: CONDITIONED_DISTANCE COLVAR

Nitish Govindarajan gnitis... at gmail.com
Sun Nov 13 01:24:06 CET 2016


Thanks a lot for your reply marcella. I changed the parameters but I still
find that after the first SCF cycle, the output just hangs. So I'm not sure
what is wrong.

Thanks
Nitish

On Sat, Nov 12, 2016 at 12:27 PM, Marcella Iannuzzi <marci... at gmail.com>
wrote:

> Hi Nitish,
>
> yes this variable has been successfully used.
> It is meant to calculate the distance between one atom and one atom taken
> from another group of atoms.
> To select the second atom, the coordination function is selected, i.e.,
> the atom with the largest coordination number is selected.
> Using an input like
>
>     &COLVAR
>
>        &CONDITIONED_DISTANCE
>
>          ATOMS_DISTANCE  235
>
>          KINDS_FROM N
>
>          ATOMS_TO  235
>
>          R0 [angstrom] 3.00000000E+00
>
>          NN  10
>
>          ND  16
>
>          LAMBDA 100
>
>        &END
>
>     &END COLVAR
>
>
> The distance is calculated between atom 235 and the N atom that has the
> largest coordination with atom 235, i.e., the closest to atom 235.
>
>
> Kind regards
>
> Marcella
>
> On Friday, November 11, 2016 at 1:03:03 PM UTC+1, Nitish Govindarajan
> wrote:
>>
>> Hi everyone,
>> I was wondering if anyone has tried using the conditioned distance as a
>> CV in a metadynamics run. I am trying to use this, but I have some
>> questions on how to define ATOMS_DISTANCE and also the output seems to not
>> print after the 1st SCF cycle run.
>>
>>       &CONDITIONED_DISTANCE
>>
>>       ATOMS_DISTANCE 6 2
>>
>>       ATOMS_DISTANCE 6 3
>>
>>       ATOMS_DISTANCE 6 4
>>
>>       ATOMS_DISTANCE 6 5
>>
>>       ATOMS_DISTANCE 6 7
>>
>>       ATOMS_DISTANCE 6 8
>>
>>       ATOMS_DISTANCE 6 9
>>
>>       ATOMS_DISTANCE 6 10
>>
>>       ATOMS_DISTANCE 6 11
>>
>>       ATOMS_DISTANCE 6 12
>>
>>       ATOMS_DISTANCE 6 13
>>
>>       ATOMS_DISTANCE 6 14
>>
>>       ATOMS_DISTANCE 6 15
>>
>>       ATOMS_DISTANCE 6 16
>>
>>       KINDS_FROM O
>>
>>       KINDS_TO H
>>
>>       LAMBDA -20
>>
>>       ND 32
>>
>>       NN 8
>>
>>       R0 [angstrom] 1.27
>>
>>       &END CONDITIONED_DISTANCE
>>
>>
>> Thanks,
>>
>> Nitish
>>
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