[CP2K:6024] Repulsive harmonic potential between atoms?

[Abhi]

Dear Marco, 
  Thanks a lot for your kind reply. I guess I will now able to solve my 
problem with the given examples in regtest directories. Thanks to both of 
you. 

Regards,
Abhi

On Wednesday, 28 January 2015 01:50:06 UTC+1, Marco wrote:
>
> Hello,
>
> If you grep MULTIPLE_FORCE_EVALS through the regtest directories you can 
> find some very useful example input files:
>
> grep -i  MULTIPLE_FORCE_EVALS ~/cp2k-2.5.1/tests/QS/regtest-*/*.inp
>
> Take a look at the dip-mixed.inp file located in the 
> /cp2k-2.5.1/tests/QS/regtest-ot-1/ directory. It demonstrates a perfect 
> example of what Dr. Hutter explained.
>
> Best regards,
> Marco
>
> On Tuesday, January 27, 2015 at 10:24:20 AM UTC-5, Abhi wrote:
>>
>>
>> Dear Juerg,
>>    Many thanks for the suggestion. I am actually interested to do it 
>> using 'Multiple_force_evals' as you suggested.. However, I am still not 
>> sure how to define an additional potential (as you pointed out) in Cp2k. I 
>> would greatly appreciate if you (or anyone else)  provide some further 
>> guidance for this.
>>
>> Thanks in advance 
>>
>> Regards, Abhi
>>
>>
>> On Wednesday, 21 January 2015 17:54:52 UTC+1, jgh wrote:
>>>
>>> Hi 
>>>
>>> I see two ways to do this 
>>>
>>> 1) use CV's and Restraints with the 'wrong' sign 
>>> 2) Multiple_force_evals with 
>>>     1) the QS system 
>>>     2) a classical force field with your potential 
>>>    and a total energy E = E1 + E2 
>>>
>>> regards 
>>>
>>> Juerg 
>>> -------------------------------------------------------------- 
>>> Juerg Hutter                         Phone : ++41 44 635 4491 
>>> Institut für Chemie C                FAX   : ++41 44 635 6838 
>>> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
>>> Winterthurerstrasse 190 
>>> CH-8057 Zürich, Switzerland 
>>> --------------------------------------------------------------- 
>>>
>>> -----cp... at googlegroups.com wrote: -----To: cp... at googlegroups.com 
>>> From: Abhi 
>>> Sent by: cp... at googlegroups.com 
>>> Date: 01/21/2015 04:58PM 
>>> Subject: [CP2K:6024] Repulsive harmonic potential between atoms? 
>>>
>>> Dear all, 
>>>    
>>>      Is it possible to apply a repulsive harmonic potential between 
>>> atoms in CP2K without specifying them in CVs? 
>>>
>>> Looking forward for the kind responses. 
>>>
>>> Thanks in advance. 
>>>
>>> Regards, Abhi 
>>>
>>>
>>>
>>>
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