Hi,
On Wed, May 15, 2019 at 5:53 AM Reber, David <David.Reber.empa.ch> wrote:
> I do get the hbwater-lifetime.dat file but it is enormous (after 10GB I stopped).
> Did I do something wrong or is this normal for a system containing many WAT? If yes, what's the best way to handle such large files in order to extract relevant information? Basically I want to compare two electrolytes and see if there's differences in hbond dynamics.
It's not impossible, especially considering you're looking at WAT-WAT
hydrogen bonds. There will be one line in the lifetime entry for each
hydrogen bond, and even with only 1000 waters that's like close to 2
million possible donor-acceptor pairs. However, what is unusual is
that you're able to write out hbavg.dat but not hbwater-lifetime.dat -
they should have the same number of lines. Are you sure the file
that's gigantic isn't hbseries.gnu? I could easily see the time series
file getting out of control.
-Dan
>
> Thank you in advance for any hints!
> David
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed May 15 2019 - 07:00:02 PDT
