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 - 14:04:37 CDT

Correction to last email:

For charged N-terminal Arg, I get a total charge of:

ff94 - 1.98
ff99 - 1.98
ff02 - 2.00

Something is not right here. Sorry for the mistake in the previous
email.

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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Michael A. Dolan, Ph.D.
Customer Support Scientist
Tripos, Inc.
St. Louis, MO 63144  USA

Telephone: 1(800)323-2960
http://www.tripos.com

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