Thank you!
> 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?
Yes, no, yes in that order. :) I did find some bugs in the all_aminont94.lib file, though. For the ACE group, the residueconnect section says
1 5 0 0 0 0
which claims that atom 1 (one of the hydrogens in the CH3 group) will be bonded to an atom in another residue. The NME and NHE groups have similar problems. We reported this to David Case, and he said he didn't think the residueconnect section was ever used. Still, it would be very helpful to either 1) fix this problem, or 2) indicate in the documentation that the residueconnect section is deprecated, contains errors, and should not be used.
Peter
On Oct 4, 2011, at 10:34 AM, Jason Swails wrote:
> 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
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Received on Tue Oct 04 2011 - 11:30:04 PDT
