[CP2K-user] [CP2K:19769] Re: NPT metadynamics?

[André Borrfors]

Hi Karl!

If you have no experience whatsoever with running MD simulations, maybe the 
easiest way would be a collaboration with someone knowledgeable within this 
area.

To answer your first question, there is a good tutorial 
<https://www.cp2k.org/exercises:2015_cecam_tutorial:mtd1> online for 
running Metadynamics within cp2k.
It is also possible and efficient to run normal MD to obtain 
an equilibrized trajectory from which good initial structures of your 
system can be sampled. Producing a quality MD trajectory is not entirely 
trivial, especially if the system is large and complex. There are many 
resources and books on this topic, however. A resource which is popular 
within our group is the "Understanding Molecular Simulations" by Daan 
Frankel & Berend Smit.

Off-topic note: Thank you for all your work on cross section computations 
at NIST! I have had great use of your results for the past few years. :)

Best,
André
On Thursday 11 January 2024 at 13:47:07 UTC+1 Marcella Iannuzzi wrote:

> Hello Karl
>
> The same time of simulations as in [doi: 10.1021/acs.jpcb.5b05211] are 
> possible with CP2K
> Regards
> Marcella
>
> On Wednesday, January 10, 2024 at 4:02:41 PM UTC+1 karl.i... at nist.gov 
> wrote:
>
>> Dear CP2K experts,
>>
>> I would like to learn how to do computations like those described in 
>> [doi: 10.1021/acs.jpcb.5b05211]. I would like to study the effect of 
>> pressure.  Is this possible using CP2K?  
>>
>> If it is, can you suggest how I should learn the technical part?  
>> Unfortunately I have no experience with either MD or PBC-electronic 
>> structure. 
>>
>> Thanks for any advice,
>> Karl
>>
>>

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