[CP2K-user] ab intio molecular dynamic

shabnam borji shabna... at gmail.com
Mon Sep 16 19:26:02 UTC 2019


Hi, everybody

I want to do ab intio molecular dynamic simulation in solution phase by use 
of CP2K package. In the examples of AIMD inputs on the www.cp2k.org, there 
are not any section for definition force field for elements.
Without this parameters how can have a model for solution in calculations 
(e.i. TIP3P)?
In some article mentioned that in the start of calculation, should making a 
pri-equilibrating using classical force field methods. 
Do this help to achieve an appropriate model for solution in the simulation?

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