In that case, see the attached file. I checked the diff log and the only
thing that changed after re-running the ff10.cmd file were the atomic
numbers. I had to rename the file extension .txt or else gmail wouldn't
allow me to send the file.
Just out of curiosity, did you use
http://ambermd.org/doc/OFF_file_format.txt? If so, did you see any glaring
mistakes in it, or did you find it helpful at all?
Thanks!
Jason
On Tue, Oct 4, 2011 at 12:58 PM, Peter Eastman <peastman.stanford.edu>wrote:
> So any atom with a negative atomic number should be interpreted as a
> neutrino? Ok, I can deal with that. :)
>
> More seriously though, I'm porting the AMBER force fields to work with a
> different MD code (OpenMM), and for that purpose I do need to know the
> element of each atom type. This same issue also comes up in
> all_amino03.lib, and possibly others I haven't come across yet.
>
> Peter
> _______________________________________________
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Oct 04 2011 - 11:00:04 PDT
