AMBER Archive (2004)

Subject: AMBER: antechamber bcctype.c typo

From: Chris Moth (chris.moth_at_vanderbilt.edu)
Date: Thu Apr 22 2004 - 07:07:32 CDT

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_at_vanderbilt.edu

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