AMBER Archive (2004)

Subject: Re: AMBER: N-terminal Arg charges in ff99 not 1.00

From: Michael Dolan (mdolan_at_tripos.com)
Date: Thu Jul 01 2004 - 14:00:45 CDT

Sorry, I made a mistake. I meant to say that the total charge for a
charged N-terminal Arg is 1.9764 in ff94. It is 2.00 in ff99. Why is
there a difference? Is this just a result of rounding or has the charge
been corrected in ff99? I am looking at Arg in all_aminont94.in.

Thank you,

Mike

Guanglei Cui wrote:
>
> What version of amber are you using? For amber8, "charge NARG" gives me
> 2.00 ...
>
> Guanglei
>
> Michael Dolan wrote:
>
> > Hello Ambers,
> >
> > I've noticed that the total charge for a charged N-terminal Arginine is
> > 0.9764. Can someone explain why it is not 1.00? The total charge of the
> > Arg and it's terminal blocking group is 1.9764.
> >
> > Thank you,
> >
> > Mike
> >
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