NPT calculation on CP2K

Matt W MattWa... at gmail.com
Tue Aug 26 22:57:18 CEST 2014


Not to be awkward, but - this is two questions:

(I) the vmd question should go to the vmd forum 

(II) The semi-empirical angle I can't answer.

I think in (i) that vmd doesn't gracefully handle variable box 
simulations...

Matt

On Tuesday, August 26, 2014 3:36:33 PM UTC+1, bharat wrote:
>
> Hello cp2k experts,
>
> I am trying to perform NPT_F (NPT with flexible cell) simulations for 64 
> water molecules using semiempirical methods. VMD gives error to calculate 
> radial distribution function using PBC.
>
> Does anyone perform constant pressure simulation using CP2K? How to 
> calculate RDF using PBC on VMD? I did not find people using perform NPT 
> calculation on discussion forum except 1 or 2. Can anyone provide sample 
> input for such calculation?
>
> Thank you.
>
> Sincerely,
> Bharat Sharma
>
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