AMBER Archive (2002)

Subject: am1-bcc charges

From: Sophia Kondratova (x357l_at_unb.ca)
Date: Tue Aug 06 2002 - 13:26:22 CDT

Hello

I am trying to get am1-bcc charges. I have an ac file with Coulsen charges in
it, and I ran bcctype, but when I try to run bcc to get the corrected charges,
the following error message appears:

ld86: cleft-bcctype.ac has bad magic number

What does this message mean? I am not sure if bcctype worked correctly because
I do see the atom typing being done, but I am not sure about bond-typing: a
part of my cleft-bcctype.ac file:

ATOM 98 H44 MOL 1 -4.030 4.300 1.695 0.11341 H
91
ATOM 99 H45 MOL 1 -5.516 5.014 2.309 0.10706 H
91
ATOM 100 H46 MOL 1 -6.911 5.195 -0.553 0.14093 H
91
ATOM 101 C48 MOL 1 -5.319 6.676 1.038 0.21279 C
11
ATOM 102 H47 MOL 1 -5.900 6.278 1.829 -0.03508 H
91
ATOM 103 H48 MOL 1 -4.716 7.465 1.404 -0.07527 H
91
ATOM 104 H49 MOL 1 -5.961 7.045 0.280 -0.08925 H
91
BOND 1 1 2 1 C1 C2
BOND 2 1 3 1 C1 C3
BOND 3 1 4 1 C1 C4
BOND 4 1 5 1 C1 H1
BOND 5 2 6 1 C2 C5
BOND 6 2 10 1 C2 C8
BOND 7 2 12 1 C2 H2
BOND 8 3 7 1 C3 C6

Any help would be appreciated

Sophia Kondratova
University of New Brunswick