NPT calculation on CP2K

bharat bharats... at gmail.com
Tue Aug 26 16:36:32 CEST 2014


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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