AMBER Archive (2005)

Subject: Re: AMBER: PBSA error: PB bomb in pd_aaradi

From: JunJun Liu (ljjlp03_at_gmail.com)
Date: Wed Jun 22 2005 - 10:17:43 CDT

Dear Xin:

You can set RADIOPT=0 to avoid this problem.

Best Regards!

Liu

On Wed, 22 Jun 2005 22:34:13 +0800, Xin Hu <hux_at_mail.rockefeller.edu>
wrote:

> Dear Amber user,
> I had a problem with the PBSA calculations. The error showed:
> PB bomb in pb_aaradi(): ZERO sigma found for non-hydrogen atom
>
> I attached the prmtop file. Is there something worng with the parameters
> (generated from leap)?
>
> Thank you,
>
>
>
> Xin
>
>
>
> 

-- 
JunJun Liu

College of Chemistry
Central China Normal University
WuHan   430079
P.R. China
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu