AMBER Archive (2000)

Subject: Discover to AMBER trajectory utilities

From: Mark Forster (mforster_at_nibsc.ac.uk)
Date: Fri Dec 01 2000 - 04:30:31 CST

Dear Computational Chemists

The mdxvu program for analysing MD trajectories now offers support for archive
files
created by Discover and other codes (eg DGII) in the MSI suite of software. This
is
achieved by the use of filter (PERL) scripts that convert the MSI archive files
into
the default AMBER ascii files used by mdxvu. This would also allow conformations

created by various tools in the MSI suite to be used as input to AMBER
refinement
methods (provided you also have an AMBER topology file).

These utilities are available at the site
    http://www.nibsc.ac.uk/mdxvu/

If you have previously downloaded the mdxvu binaries you will only need to get
the
files
    manual.htm
    discover_utils.tar

best wishes

Mark 

--

  Dr Mark J Forster Ph.D.
  Principal Scientist
  Informatics Laboratory
  National Institute for Biological Standards and Control
  Blanche Lane, South Mimms,
  Hertfordshire EN6 3QG, United Kingdom.

  Tel  +44 (0)1707 654753
  FAX  +44 (0)1707 646730
  E-mail  mforster_at_nibsc.ac.uk