AMBER Archive (2004)

Subject: AMBER: some bugfixes

From: David A. Case (case_at_scripps.edu)
Date: Mon May 03 2004 - 13:10:47 CDT

There are a couple of new bugfixes at the amber web site that should be
noted:

1. If you try to use a "restraintmask" or "bellymask" string that has a
   distance constraint in sander, it will fail; (reported by Oliver Hucke).
   Fixed with bugfix.7.

2. Problems with antechamber when mol2 files are used as input, and particular
   problems with pyridine rings; (also reported by Oliver Hucke,
   http://amber.ch.ic.ac.uk/archive/200404/0305.html).
   Fixed with bugfix.6. [At least, we hope it is fixed; it will of interest
   to see if this patch fixes the original poster's problem.]

Also, for users of Amber 7: Junmei Wang has prepared some sample "mopac.sh"
files for the mopac508mn (and similar programs) and for mopac7 and mopac8.
Go to the Amber web site (http://amber.scripps.edu), the follow the links
to "antechamber", then to "What's New".

Thanks to Oliver Hucke for the error reports, and to Viktor Hornak and Junmei
Wang for the fixes.

...dave case 

-- 

==================================================================
David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
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