NPT calculation on CP2K
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?
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