On Wed, 2014-10-08 at 11:15 +0800, mmaestre.gate.sinica.edu.tw wrote:
> Dear Amber Users,
>
> I recently installed Amber 14, and have been quite happily using them,
> until I decided to parameterize a simple metal cluster. I had done
> this before, but with Amber12.
> I set out to do so, prepared my MCPB scripts, but then, when I started
> protonating, I got a core dump error. I checked into the log file, and
> noticed that the xml parameter files sourced by the settings.bcl file
> where not being read. I then checked where those files should be on
> the settings.bcl file. To my surprise, when I looked into the default
> folder (AMBERHOME/dat/mtkpp), there was no such location.
> I still have my old amber 12 installation, checked there, and yep,
> there I've got an mtkpp folder, with the corresponding xml files
> inside.
> The serial and parallel installation tests run perfectly, and MCPB and
> all the other programs related to MTK++ are installed, just not those
> files....
It seems that file was omitted when the release tarball was made.
> I've tried to recompile again, and the files are still missing.
They are not created at compile time. They should be part of the
tarball.
> I really don't know where they've gone...
/dev/null? :)
> Any help/suggestions would be really appreciated!
I'll release an update adding these files back.
> Also, can I just copy paste the amber12 AMBERHOME/dat/mtkpp folder
> into the amber14 install? Can I use those files?
Yes you can. That will break the update I'm going to release, though.
So when that update is released, you should delete that folder you added
and allow the update to add it back.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Oct 08 2014 - 05:00:02 PDT
