Hi William,
> 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 ----
You are right - I mixed up things. The line above should read:
"--- 1004,1015 ----". Thank you for reporting this!
Best regards
Holger
> 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
--
+++++++++++++++++++++++++++++++++++++++++++++
Dr. Holger Gohlke
Dept. of Molecular Biology, TPC15
The Scripps Research Institute
10550 N. Torrey Pines Rd.
La Jolla CA 92037 USA
phone: +1-858-784-9788
fax: +1-858-784-8896
email: gohlke_at_scripps.edu
+++++++++++++++++++++++++++++++++++++++++++++
Received on Wed Dec 04 2002 - 13:18:48 PST
