The release ADF2010.02 is now available for download for all currently supported operating systems.
The primary reason for the release is the introduction of two new computational methods in our suite:
- Reactive Molecular Dynamics with the ReaxFF program
- Semi-empirical calculations with Dr. Stewart’s MOPAC2009 program
Reactive Molecular Dynamics with ReaxFF
Over more than a year, SCM has collaborated with the group of Prof. Adri van Duin at Penn State to drastically improve their code in terms of:
- efficiency (serial and parallel calculations on systems with tens of thousands of atoms)
- user-friendliness, via the development of a ReaxFF GUI for job set up and output visualization
Unlike other Molecular Dynamics codes, ReaxFF can deal with bond breaking and formation and is thereby capable of describing chemical reactions. ReaxFF beats DFT calculations on speed by several orders of magnitude. This makes it suitable for simulations of dynamic reactive systems with thousands of atoms, where neither traditional force fields, nor DFT codes would be of help. ReaxFF has been used over the past decade in various successful studies by Prof. van Duin, Prof. Goddard and coworkers on inhomogeneous reactive systems, including solvent environments, interfaces, and molecules on metal and metal oxide surfaces. See also the full list of publications by Dr. van Duin for specific examples. The current release comes with a number of parameter sets involving transition metals provided recently by Prof. van Duin’s group.
All current users may request a free trial for ReaxFF that lasts until the end of February 2011.
SCM has recently signed an agreement with Stewart Computational Chemistry to become a value-added reseller for the standard binaries of MOPAC2009 on Windows, Mac OS X, and Linux. In ADF2010.02, these binaries are included in the ADF download files. After a standard installation of ADF, MOPAC2009 is ready for execution and can be run from the MOPAC section in ADFinput (part of ADF-GUI). MOPAC2009 is currently free of charge for academic ADF users, so if you have a valid license for ADF2010, contact us to activate MOPAC in your license file.
MOPAC can perform fast semi-empirical quantum chemistry calculations both on molecules and on periodic structures. It features the PM6 model that covers most elements in the periodic table. Energies, gradients, and Hessians calculated by MOPAC can be used in ONIOM-style calculations in the QUILD program, and can be used as initial guess for an ADF transition state search or geometry optimization.
The current visualization of MOPAC results is still very basic, and limited to bond orders, atomic charges, etc. SCM plans to support visualization of more results from MOPAC, reusing modules already available for ADF visualization.
Bug fixes BAND, minor bug fixes ADF, ADF-GUI, BAND-GUI
ADF2010.02 contains some noncritical bug fixes for ADF and the ADF-GUI. BAND users who run into technical problems are recommend to upgrade (too much memory was used in the gradient calculations, and a frozen-core check was disabled). Check the full list of changes for details. As always, any problems with this new release can be reported to firstname.lastname@example.org.
Is a new license file needed for ADF2010.02?
If you already have a license file for ADF2010.01, you can continue to use it. Normally it will have version number 2010.99 which also covers 2010.02. You will need a new license file in case you wish to try ReaxFF or MOPAC. In that case, ADF users can contact SCM by E-mail or make use of the demo license file that works for all modules until the end of January.