[AMBER] Release of the R.E.D.-III.52 tools

From: FyD <fyd.q4md-forcefieldtools.org>
Date: Mon, 01 Oct 2012 11:32:02 +0200

Dear All,

Release of the program RESP ESP charge Derive version III.52 (or
R.E.D. III.52)
  and its related tools (Ante_R.E.D.-1.5 and X R.E.D. III.52) available at

New features available:

- Gaussian 09 version B.01 does not generate the molecular electrostatic
  potential in its output as it should do (this bug is well documented;
  see http://ambermd.org/bugfixesat.html).
  Users should simply avoid using this g09 B.01 version with R.E.D. III.X.
  R.E.D. III.5 did not report this problem when interfacing Gaussian 09 B.01.

A new procedure has been added in R.E.D. III.52 that checks the presence of
  the molecular electrostatic potential in the Gaussian output.

- The GAMESS installation has changed in the version May 2012, R1.

A new procedure has been added in R.E.D. III.52 that handles this new
  installation procedure and the new variables created.
  In particular a 'USERSCR' scratch directory is now defined in the 'rungms'
  script. The generation of the 'PUNCH' file in this USERSCR directory is
  defined in the new 'gms-files.csh' file.

regards, Francois

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Received on Mon Oct 01 2012 - 03:00:03 PDT
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