[CP2K:6024] Repulsive harmonic potential between atoms?

[Marco]

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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