AMBER Archive (2004)

Subject: Re: AMBER: Ibelly and Ewald error message when ewald should be off

From: Scott Brozell (sbrozell_at_scripps.edu)
Date: Wed Jan 28 2004 - 23:57:06 CST

Hello,

On Tue, 16 Dec 2003, Ben Cossins wrote:

> Dear Amber users,
> I am running ibelly MD with 1546 atoms free to movein the middle of my
> system which is solvated with a Solvent cap. I have no boundry conditions
> ntb=0. However in my output I get a warning telling me about using Ewald
> with Belly:
>
> Warning: Although EWALD will work with belly
> (for equilibration), it is not strictly correct!
>
> Why do I get this message as I thought Ewald would be turned off with ntb=0?
> Will this problem make a difference to my potential energy levels etc.

Yes PME is off when ntb=0. The inaccuracy of the warning has been corrected
for the next release.

> Also In this type of MD will the non-bondedlist get up dated every step?

Nonbond list generation will be controlled as usual through either
skin or nsnb depending on nbflag.

Scott Brozell

> Thanks very much
>
> Regards
>
> Ben
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