I just saw this in bcctype.c (antechamber - AMBER 7) and the second
botflag[i] assignment looks like a typo to be removed, albeit likely harmless
if the comments are correct:
if (atom[i].connum == 1) {
atomval[i][0] = 3; /*for most of the cases */
atomval[i][1] = 2; /*such as the third nitrogen in -N=N=N */
atomvalnum[i] = 2;
bodflag[i] = 1; /*possible double bond atom flag */
botflag[i] = 1; /*possible triple bond atom flag */
}
Everywhere else in bcctype.c I see
botflag[i] = 11; /*possible triple bond atom flag */
but this is not right for the third nitrogen in -N=N=N
Chris Moth
chris.moth.vanderbilt.edu
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Received on Thu Apr 22 2004 - 13:53:00 PDT
