[CP2K-user] [CP2K:16974] Change hydrogen mass for molecular dynamics

[Raghav]

Hi Matthias,

Great! Thanks for the help.

Best,
Raghav Saxena

On Friday, 13 May 2022 at 11:52:22 UTC-4 Matthias Krack wrote:

> Hi Raghav
>
>  
>
> Your guess is correct.
>
>  
>
> Best
>
>  
>
> Matthias
>
>  
>
> *From: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of 
> Raghav <raghavs... at gmail.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Friday, 13 May 2022 at 17:20
> *To: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Subject: *Re: [CP2K:16971] Change hydrogen mass for molecular dynamics
>
>  
>
> Hi Matthias,
>
>  
>
> Thank you for the response. I assume the unit is "amu" as that is not 
> highlighted in the manual.
>
>  
>
> Best Regards,
>
> Raghav Saxena
>
>  
>
> On Friday, 13 May 2022 at 00:34:52 UTC-4 Matthias Krack wrote:
>
> Dear Raghav
>
>  
>
> you can define the atomic mass for an atomic kind with the MASS 
> <https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#MASS> 
> keyword in the &KIND section.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of 
> Raghav <raghavs... at gmail.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Friday, 13 May 2022 at 04:33
> *To: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Subject: *[CP2K:16961] Change hydrogen mass for molecular dynamics
>
>  
>
> Dear cp2k community, 
>
>  
>
> Is it possible to change mass of hydrogen to that of deuterium or tritium 
> for AIMD simulations? I want to use heavier hydrogen isotopes to leverage 
> larger time step.
>
>  
>
> Best Regards,
>
> Raghav Saxena
>
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