Hai Ray,
Thanks for your reaply. It was compiled properly - I forget to change the
program execultable poiting to the new pbsa - stupid !!
It works fine now.
Thnaks
Jiten
----- Original Message -----
From: "Ray Luo" <rluo.uci.edu>
To: <amber.scripps.edu>
Sent: Tuesday, January 04, 2005 7:28 AM
Subject: Re: AMBER: MM_PBSA fillratio error
> 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.uci.edu
> Home page: http://rayl0.bio.uci.edu/rayl/
> ====================================================
>
>
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Received on Wed Jan 05 2005 - 07:53:00 PST
