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
http://q4md-forcefieldtools.org/RED/.
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
