Dear Craig,
You might be interested in the following discussions:
http://lists.q4md-forcefieldtools.org/wws/arc/q4md-fft/2009-10/msg00006.html
http://lists.q4md-forcefieldtools.org/wws/arc/q4md-fft/2009-10/msg00007.html
regards, Francois
> 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
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Received on Mon Feb 08 2010 - 09:00:03 PST
