[CP2K-user] Geometric constraints in CP2K
mattwa... at gmail.com
Tue Aug 6 15:04:14 UTC 2019
Note this will only work for MD, not geometry optimization.
On Tuesday, August 6, 2019 at 3:19:16 PM UTC+1, Jinggang Lan wrote:
> Define a CV and apply CONSTRAINT
> INTERMOLECULAR T
> COLVAR 1
> &END COLLECTIVE
> &END CONSTRAINT
> Ramachandran plot
> On Monday, 22 July 2019 06:20:17 UTC+2, Nam Tran wrote:
>> Dear CP2K's experts
>> Is there a way or trick to perform complex constraints in CP2K ?.
>> For example, I want to fix the center of a Benzen ring on top of a
>> surface but lets the atoms of the molecule to routate freely around this
>> Best regards
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