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.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
==================================================================
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Mon May 03 2004 - 19:53:00 PDT
