AMBER Archive (2005)

Subject: Re: AMBER: MM_PBSA fillratio error

From: Ray Luo (rluo_at_uci.edu)
Date: Mon Jan 03 2005 - 16:28:46 CST

Hi Jiten,
   

> Second I modify the fillratio = 3.0d0 in the pb_init.f file and
> recompiled the amber8 -> It fails again
>
> --- error massage -
> PB Bomb in setgrd(): focusing grid too large 2
> reset fillratio to a larger number 2.000
> ----

The error message shows that fillratio is still 2.0, but not 3.0. Please
make sure you compiled and _installed_ the modified pbsa successfully.
You can add a print statement of your own in "pb_init.f" to make sure
you that have indeed changed the default value for fillratio.

Best,
Ray 

-- 
====================================================
Ray Luo, Ph.D.
Department of Molecular Biology and Biochemistry
University of California, Irvine, CA 92697-3900
Office: (949)824-9528         Lab: (949)824-9562
Fax: (949)824-8551          e-mail: rluo_at_uci.edu
Home page: http://rayl0.bio.uci.edu/rayl/
====================================================

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