[CP2K-user] [CP2K:13887] Re: Geo opt with fixed atoms relative positions

[HB H]

Thx Julian,

I have changed the  &CONSTRAINT section as suggested, and it works for me.

&CONSTRAINT
    &COLLECTIVE
      COLVAR 1
&RESTRAINT
K=5.0
&END RESTRAINT
      INTERMOLECULAR T
    &END COLLECTIVE
  &END CONSTRAINT

Cheers,
Haibei

j... at gmail.com <jjh... at gmail.com> 于2020年9月15日周二 下午6:12写道：

> Hello,
>
> This method will only work for MD calculations. You can try using a
> restraint (  MOTION / CONSTRAINT / COLLECTIVE / RESTRAINT ) with a high K
> value.
>
> Best,
> Julian
>
>
>
> ha... at gmail.com schrieb am Dienstag, 15. September 2020 um 03:41:33
> UTC+2:
>
>> Dear users,
>>
>> I want to optimize the structure with two atoms distance fixed. However
>> the distance between tow atoms (index 44 and 575) still changes during the
>> optimization.
>>
>> I know by using "&FIXED_ATOMS" can freeze atoms, but I just want to fix
>> the relative distance between atoms, not *overall atomic position.  *The
>> input is shown below and it only works for MD? Thx!
>>
>> &GLOBAL
>>   ...
>>   RUN_TYPE GEO_OPT
>>  ...
>> &END GLOBAL
>>
>> &FORCE_EVAL
>> .....
>>     &SUBSYS
>> .....
>>     &COLVAR
>>        &DISTANCE
>>          ATOMS 44 575
>>          AXIS XYZ
>>        &END DISTANCE
>>     &END COLVAR
>>
>>   &END SUBSYS
>> &END FORCE_EVAL
>>
>> &MOTION
>>   &GEO_OPT
>>     TYPE MINIMIZATION
>>     MAX_DR    1.0E-03
>>     MAX_FORCE 1.0E-03
>>     RMS_DR    1.0E-03
>>     RMS_FORCE 1.0E-03
>>     MAX_ITER 2000
>>     OPTIMIZER BFGS
>>   &END GEO_OPT
>>
>> &CONSTRAINT
>>     &COLLECTIVE
>>       COLVAR 1
>>       TARGET  xxxx
>>       INTERMOLECULAR T
>>     &END COLLECTIVE
>>   &END CONSTRAINT
>>
>> &END MOTION
>>
>> --
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