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

[Krack Matthias (PSI)]

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?

Thanks
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com<mailto:cp... at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/2c6dac1f-fdde-4f43-8e46-0310e1f3df5a%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/2c6dac1f-fdde-4f43-8e46-0310e1f3df5a%40googlegroups.com?utm_medium=email&utm_source=footer>.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190917/28f65b70/attachment.htm>