Hi All
I was wondering if someone can rectify an issue that I have with the
charges for the C-terminal Asparagine in the all_aminoct03.in file.
When adding up the following charges I get a value of -1.000001.
0.00000
1 DUMM DU M 0 -1 -2 0.000 0.000 0.000 0.00000
2 DUMM DU M 1 0 -1 1.449 0.000 0.000 0.00000
3 DUMM DU M 2 1 0 1.522 111.100 0.000 0.00000
4 N N M 3 2 1 1.335 116.600 180.000 -0.626530
5 H H E 4 3 2 1.010 119.800 0.000 0.343242
6 CA CT M 4 3 2 1.449 121.900 180.000 0.014405
7 HA H1 E 6 4 3 1.090 109.500 300.000 0.085796
8 CB CT 3 6 4 3 1.525 111.100 60.000 -0.029468
9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.045738
10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.045738
11 CG C B 8 6 4 1.522 111.100 180.000 0.551512
12 OD1 O E 11 8 6 1.229 120.500 0.000 -0.567440
13 ND2 N B 11 8 6 1.335 116.600 180.000 -0.766241
14 HD21 H E 13 11 8 1.010 119.800 180.000 0.366624
15 HD22 H E 13 11 8 1.010 119.800 0.000 0.366624
16 C C M 6 4 3 1.522 111.100 180.000 0.607381
17 O O2 E 16 6 4 1.229 120.500 0.000 -0.718691
18 OXT O2 E 16 6 4 1.229 120.500 180.000 -0.718691
Obviously this value is not dramatically different from the expected
-1, and I was simply wondering if a rounding-error was present. The
charges quoted above are identical to those given in the
all_aminoct03.lib file.
Regards
Craig Gregor
--
The University of Edinburgh is a charitable body, registered in
Scotland, with registration number SC005336.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Feb 08 2010 - 05:30:03 PST
