Update 21 for AMBER 12 is available. This includes some enhancements and several bugfixes. Most importantly:
For Orca:
Fix bug with forces on MM atoms (update read format for Orca .pcgrad files)
Fix problems with parallel Orca runs
Enable single point trajectory post-processing
Update dipole moment output to Debye
For Gaussian:
QM/MM with MP2 and electrostatic embedding now uses MP2 density to
compute correct MP2 forces on MM atoms
Allow 256 character route section (avoids truncation)
Fix problems with Gaussian 03
For ADF:
Update dipole moment ouput to Debye
For all:
Template input files support 256 characters per line (avoids truncation)
Input of charge and spin multiplicity in the namelist of the external
QM program has been deprecated - this needs to be given in the &qmmm
namelist (variables qmcharge and spin)
This update is currently available. To apply, simply re-run configure from $AMBERHOME and re-compile.
A publication describing the interface is now also available. Please cite this work if you publish results from QM/MM simulations that were obtained with the interface to external QM programs:
Andreas W. G"otz, Matthew A. Clark, Ross C. Walker,
"An extensible interface for QM/MM molecular dynamics simulations with AMBER",
J. Comput. Chem. 2013
DOI: 10.1002/jcc.23444
If you are using TeraChem, please also cite the following work:
Christine M. Isborn, Andreas W. G"otz, Matthew A. Clark, Ross C. Walker, Todd J. Martinez,
"Electronic absorption spectra from MM and ab initio QM/MM molecular dynamics:
Environmental effects on the absorption spectrum of photoactive yellow protein"
J. Chem. Theory Comput. 2013 (8) 5092-5106.
DOI: 10.1021/ct3006826
All the best,
Andy
--
Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel : +1-858-822-4771
Email: agoetz.sdsc.edu
Web : www.awgoetz.de
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Received on Tue Oct 22 2013 - 16:00:02 PDT
