[CP2K-user] [CP2K:17897] Re: Molecules moving far apart during metadynamics

[Aditya Goyal]

On Tuesday, October 11, 2022 at 9:24:13 PM UTC+5:30 mattwa... at gmail.com 
wrote:

> Hello,
> sorry I don't know the metadynamics code well.
> Maybe if you explain very clearly what you want to achieve and include 
> your input / output you can get more assistance.
> Matt
>
> On Thursday, 6 October 2022 at 14:41:14 UTC+1 goyal.a... at gmail.com wrote:
>
>> Dear All,
>>
>> I am performing metadynamics simulation on my system having 2 molecules 
>> to perform a reaction with coordination numbers as 2 collective variables. 
>> Unfortunately, a molecule is moving far apart from the other molecule 
>> (fixed) during simulation. So, I wanted to apply a boundary to restrict the 
>> motion of moving molecule within a certain distance (d) from the fixed 
>> molecule,  to maintain enough interactions to perform this reaction. I've 
>> seen some answers suggesting restraining the distance using a collective 
>> variable but that would fix the moving molecule to distance 'd '  in space 
>> and restrict its motion for distances ≤ d .  Ideally, the moving molecule 
>> should stay within distance : (0 to d ) for a good metadynamics run. Any 
>> suggestions would be appreciated.  
>>
>> Regards
>>
>> Aditya
>>
>

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