AMBER Archive (2002)

Subject: Amber 7 bugfix 27 !! urgent

From: William Wei (william.wei_at_utoronto.ca)
Date: Wed Dec 04 2002 - 14:45:13 CST


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