[CP2K-user] [CP2K:12232] ab intio molecular dynamic

Krack Matthias (PSI) matthi... at psi.ch
Tue Sep 17 15:42:02 UTC 2019

Have a look at the input section @FORCEFIELD<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD.html> and its subsections. With that you can adapt one of the CP2K test inputs like https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-4/H2O-1.inp for the TIP3P water model.

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of shabnam borji
Sent: Montag, 16. September 2019 21:26
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:12232] ab intio molecular dynamic

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<http://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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