Hi, Jose,
For antechamber, we have rewritten the code to assign bond types for am1bcc
calculations and significantly improved atomtype.c. We introduced a new
program called database.c that reads in multiple-molecule sd and mol2 file
and run a set of commands (unix commands, antechamber programs etc) defined
in the input file. For example, the user may read in a database in sd file
and generate prep input file for each molecule and generate a prep input
database. The dynamic memory allocation has been introduced. The codes
become much more robust and there will be much fewer 'core dumps' compared
to the old version. With the latest general amber force field (gaff2),
parmchk works much better and it always gives a reasonable frcmod file
without 'Attn, need revision'.
Best
Junmei
===============================================================
Dr. Junmei Wang
Chemistry & Biophysics
Encysive Pharmaceuticals
7000 Fannin, Houston TX 77030
Tel: 713-5786649
Email: jwang.tbc.com
===============================================================
"Jose Gallego"
<Jose.Gallego.med
ivir.com> To
Sent by: <amber.scripps.edu>
owner-amber.scrip cc
ps.edu
Subject
RE: AMBER: amber 7 for industrial
10/28/2003 08:45 application
AM
Please respond to
amber.scripps.edu
What will be the major improvements expected for amber 8 relative to amber
7?
Specifically, will the antechamber/leap modules change significantly?
Thanks
Jose
-----Original Message-----
From: David A. Case [mailto:case.scripps.edu]
Sent: 28 October 2003 06:22
To: amber.scripps.edu
Subject: Re: AMBER: amber 7 for industrial application
On Mon, Oct 27, 2003, Jose Gallego wrote:
>
> Also, I have read some messages mentioning amber 8. How soon is the new
> version likely to be released??
>
Target release date for Amber 8 is March, 2004.
...dac
--
==================================================================
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
==================================================================
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Received on Tue Oct 28 2003 - 16:53:01 PST
