How to add boundary conditions to a part of the system in nwpw model

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7:48:29 PM PDT - Fri, Oct 27th 2017

Dear developers and users,

 I want to calculate car-parrinello molecular dynamics in nwpw model.The system include a H2O molecule and a block of Cu crystal.How to add boundary conditions to Cu excluding H2O?

 I'll be appreciate if you can give me a hint.

Forum Regular

4:30:24 AM PDT - Thu, Nov 2nd 2017
It is not possible to treat one part of your system with one set of boundary conditions and the other part with a different set of boundary conditions.

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