On Wed, Feb 15, 2012, Dmitry Mukha wrote:
> I have found something wrong in all_amino03.lib
>
> !entry.GLY.unit.atoms table str name str type int typex int resx int
> flags int seq int elmnt dbl chg
> "N" "N" 0 1 131072 1 7 -0.374282
> "H" "H" 0 1 131072 2 1 0.253981
> "CA" "CT" 0 1 131072 3 6 -0.128844
> * "HA2" "H0" 0 1 131072 4 -1 0.088859*
> * "HA3" "H0" 0 1 131072 5 -1 0.088859*
> "C" "C" 0 1 131072 6 6 0.580584
> "O" "O" 0 1 131072 7 8 -0.509157
>
> Element type for HA2 and HA3 for GLY is incorrect. It causes errors in some
> viewers when Amber trajectories are being reading.
Thanks for the report. This will be fixed in the upcoming release.
...dac
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Received on Wed Feb 15 2012 - 08:00:03 PST
