[CP2K:7901] Re: MD simulation of System which include of Nafion ionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.

Dj MG ghada... at gmail.com
Thu Jul 7 12:44:40 UTC 2016

Sorry Mr Conrad, I'm newbie so i try and try build input file. And i also
follow some tutorials in cp2k website.
And what about this raw file.inp below. Is it right for QMMM-AIMD?

On Thu, Jul 7, 2016 at 6:39 PM, Conrad <cjohns... at qub.ac.uk> wrote:

> On Thursday, July 7, 2016 at 11:15:46 AM UTC+1, Dj MG wrote:
>> My goal is looking for proton transport through grotthus mechanism using
>> AIMD.
> Hi DJ MD,
> In your post you mention AIMD which I read as ab initio molecular
> dynamics, but the input file you've given is set up for a classical run? Is
> this what you want to do?
> Best wishes,
> Conrad
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