[CP2K-user] [CP2K:17901] Re: Molecules moving far apart during metadynamics

[Marcella Iannuzzi]

Dear Aditya

You can use either a WALL associated to some collective variable, or an 
external potential confining the coordinates within a certain region of 
space. 
Regards
Marcella

On Tuesday, October 18, 2022 at 2:56:02 PM UTC+2 goyal.a... at gmail.com wrote:

> 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
>>>
>>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/b75659cd-a72e-4c64-bbe0-b6c35e6f991cn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221019/c06f7ed3/attachment.htm>