[CP2K-user] [CP2K:19724] Re: NPT metadynamics?

[Marcella Iannuzzi]

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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