AMBER Archive (2004)

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

From: David A. Case (case_at_scripps.edu)
Date: Thu Jul 01 2004 - 14:17:52 CDT

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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