How to run a classical MD in a system consists of H2O , H and OH

younglee... at gmail.com younglee... at gmail.com
Wed Jun 14 08:00:12 UTC 2017


     Dear cp2k users, I want to simulate a water-metal interface, before 
running a DFTMD, I should run a classical MD first, because the adsorption 
water in the metal surface  is dissociated ,so I want to run a classical MD 
in a system consists of H2O,H and OH. However, it is wrong  with the 
warning  that the EMAX_SPLINE is two small or Geometry is wrong. Can you 
tell me how to set up the FORCEFIELD and other keyword
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