Re: [AMBER] about ewald error estimate

From: Navanath Kumbhar <nmkumbhar.gmail.com>
Date: Wed, 9 Jun 2010 15:15:53 +0530

Dear Sir,

Thank you for kindly reply.
I have created .prepin and .frcmod files for modified nucleosides by using
antechamber along with .gaff force filed. So can i use this for molecular
dynamic simulations instead of calculating esp and resp charge procedure
given in research article ( Amber force field parameter for naturally
occuring modified nucleosides in RNA. J. Chem. Theory Comput., 2007, 3 (4),
pp 14641475).

So please help me.

Thanks and great regards
from
Navanath Kumbhar

On Wed, Jun 9, 2010 at 12:06 AM, case <case.biomaps.rutgers.edu> wrote:

> On Tue, Jun 08, 2010, Navanath Kumbhar wrote:
> >
> > i got same error as like of that previous: Ewald
> > error estimate: 0.4278E-04
>
> This is not an error; it is an estimate of numerical "error" (lack of
> precision). You should ignore it.
>
>
>
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Received on Wed Jun 09 2010 - 03:00:04 PDT
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