Okay, here is the patch file for Amber8. It's in a different file,
pb_force.f.
Best,
Ray
David A. Case wrote:
>Is there a patch needed for Amber 8? In a quick survey, I didn't see where
>this was there? Since a lot of people still use Amber8, please prepare
>a patch for that as well.
>
>...thx...dac
>
>
--
====================================================
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/
====================================================
Author: Ray Luo
Date: 05/2/2006
Programs: pbsa
Description: sa_driver.f has a statement causing a negative number to be
taken square root. This is not correct, but most compilers,
except sgi_mips/altix, allow it.
Fix: apply the following patch to amber8/src/pbsa/sa_driver.f
------------------------------------------------------------------------------
*** pb_force.f 2005-02-07 16:56:41.000000000 -0800
--- pb_force.f 2006-05-02 17:04:03.000000000 -0700
***************
*** 2944,2950 ****
dyij = acrd(2,jatm) - yi
dzij = acrd(3,jatm) - zi
d2 = dxij**2 + dyij**2 + dzij**2
! if ( d2 >= (ri + rj)**2 ) cycle
! setting up indexes ...
--- 2944,2950 ----
dyij = acrd(2,jatm) - yi
dzij = acrd(3,jatm) - zi
d2 = dxij**2 + dyij**2 + dzij**2
! if ( d2 >= (ri + rj)**2 .or. d2 <= (ri - rj)**2 ) cycle
! setting up indexes ...
------------------------------------------------------------------------------
Temporary workarounds: none
Received on Wed May 03 2006 - 06:07:12 PDT
