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.
--
Sincerely,
Dmitry Mukha
Institute of Bioorganic Chemistry, NAS, Minsk, Belarus
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Received on Wed Feb 15 2012 - 02:00:02 PST
