Applying Sprik constraint method to the coordination number

Sal sria... at uci.edu
Sun Jan 17 06:13:57 CET 2016


Thank you very much Marcella.

On Saturday, January 16, 2016 at 12:50:31 AM UTC-8, Marcella Iannuzzi wrote:
>
> Dear Sal,
>
> The COLVAR subsection is used also to define constraints.
> Once the COLVAR is defined in &SUBSYS, use in &MOTION something like
>
>    &CONSTRAINT
>
>      &COLLECTIVE
>
>         TARGET 5
>
>         COLVAR 1
>
>         INTERMOLECULAR
>
>      &END
>
>    &END
>
>
> Kind regards
> Marcella
>
> On Thursday, January 14, 2016 at 6:21:36 PM UTC+1, Sal wrote:
>>
>> Dear CP at K users,
>> I'd appreciate if you can help me to set up constraint to the 
>> coordination number of a specific atom.
>> I know there is COLVAR defined for coordination number, but I don't want 
>> to do free energy and metadynamics with DO_HILLS,....
>> My aim is to prevent bonding of H atoms to a negatively charged particle.
>> This can be done in CPMD  using "COORSP" (
>> http://cpmd.org/downloadable-files/no-authentication/manual_v4_0_1.pdf)
>>
>> Thanks,
>> Sal
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160116/1f30ff75/attachment.html>


More information about the CP2K-user mailing list