MD simulation of System which include of Nafion ionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.

[Conrad]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160707/0a734505/attachment.htm>