Amber 7 bugfix 27 !! urgent

From: William Wei <william.wei_at_utoronto.ca>
Date: Wed 4 Dec 2002 15:45:13 -0500

Hi, all,

I need help> This the bugfix for amber 7:

********>Bugfix 27:
Author: Holger Gohlke
Date: 11/03/02

Programs: mdread.f

Severity: minor

Description: Decomposition yields wrong results if used for imin=1, maxcyc>1

Fix: apply the following patch to amber7/src/sander/mdread.f

---------------------------------------------------------------------------- 

--
*** mdread.f	Fri Feb 15 11:39:32 2002
--- mdread.f	Sun Nov  3 13:18:59 2002
***************
*** 1004,1009 ****
--- 1053,1064 ----
          write(6,'(/2x,a)') 'IDECOMP must be 0..4'
          inerr = 1
        endif
+       if (idecomp.gt.0 .and.
+      +    ( imin.eq.0 .or.
+      +     (imin.eq.1 .and. maxcyc.gt.1))) then
+         write(6,*) 'IDECOMP>1 only works for IMIN=1 and MAXCYC=1'
+         inerr = 1
+       endif
  c
  c     ---targeted MD, can't be used with ntr=1
  c
----------------------------------------------------------------------------
--
Temporary workarounds: don't use idecomp other than with imin=1, maxcyc=1.
Could anyone tell me how comes the line number change from 1004 to 1053.
Thank you very much.
William
-------------------------
William Wei
Faculty of Pharmacy
19 Russell Street
Toronto, ON. M5S 2S2
Tel: 1-416-946-8469
Fax: 1-416-978-8511
Email: william_at_phm.utoronto.ca
       william.wei_at_utoronto.ca
Received on Wed Dec 04 2002 - 12:45:13 PST
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