If I add up the charges in my all_aminont94.in they sum to +2.000000.
!entry.NARG.unit.atoms table str name str type int typex int resx int
flags int seq int elmnt dbl chg
"N" "N3" 0 1 131072 1 7 0.130500
"H1" "H" 0 1 131072 2 1 0.208300
"H2" "H" 0 1 131072 3 1 0.208300
"H3" "H" 0 1 131072 4 1 0.208300
"CA" "CT" 0 1 131072 5 6 -0.022300
"HA" "HP" 0 1 131072 6 1 0.124200
"CB" "CT" 0 1 131072 7 6 0.011800
"HB2" "HC" 0 1 131072 8 1 0.022600
"HB3" "HC" 0 1 131072 9 1 0.022600
"CG" "CT" 0 1 131072 10 6 0.023600
"HG2" "HC" 0 1 131072 11 1 0.030900
"HG3" "HC" 0 1 131072 12 1 0.030900
"CD" "CT" 0 1 131072 13 6 0.093500
"HD2" "H1" 0 1 131072 14 1 0.052700
"HD3" "H1" 0 1 131072 15 1 0.052700
"NE" "N2" 0 1 131072 16 7 -0.565000
"HE" "H" 0 1 131072 17 1 0.359200
"CZ" "CA" 0 1 131072 18 6 0.828100
"NH1" "N2" 0 1 131072 19 7 -0.869300
"HH11" "H" 0 1 131072 20 1 0.449400
"HH12" "H" 0 1 131072 21 1 0.449400
"NH2" "N2" 0 1 131072 22 7 -0.869300
"HH21" "H" 0 1 131072 23 1 0.449400
"HH22" "H" 0 1 131072 24 1 0.449400
"C" "C" 0 1 131072 25 6 0.721400
"O" "O" 0 1 131072 26 8 -0.601300
All the best
Ross
/\
\/
|\oss Walker
| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel:- +1 858 784 8889 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk/ | PGP Key available on request |
> -----Original Message-----
> From: owner-amber.scripps.edu
> [mailto:owner-amber.scripps.edu] On Behalf Of Michael Dolan
> Sent: 01 July 2004 12:58
> To: amber.scripps.edu
> Subject: Re: AMBER: N-terminal Arg charges in ff99 not 1.00
>
> Hi David,
>
> I was just adding up the charge values for charged N-terminal Arg in
> all_aminont94.in. They sum to 1.9764.
>
> Best wishes,
>
> Mike
>
>
> "David A. Case" wrote:
> >
> > On Thu, Jul 01, 2004, Michael Dolan wrote:
> > >
> > > For charged N-terminal Arg, I get a total charge of:
> > >
> > > ff94 - 1.98
> > > ff99 - 1.98
> > > ff02 - 2.00
> >
> > How exactly are you getting these numbers? As various
> people have noted,
> > using the "charge NARG" command in LEaP, one gets 2.0000
> for all three
> > force fields. Of course, there could be a mistake in some
> file, but we
> > need to know what you are _really_ doing here.
> >
> > ...regards...dac
> >
> >
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Received on Thu Jul 01 2004 - 21:53:00 PDT
