TURBOMOLE Users Forum
Forum General => TURBOMOLE Forum General => Topic started by: Christopher Rowley on September 02, 2014, 03:53:42 AM
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Hi Turbomole users,
I am pleased to announce the publication of our article describing the QM/MM interface between CHARMM and TURBOMOLE,
Riahi, S., Rowley C.N. The CHARMM-TURBOMOLE Interface for Efficient and Accurate QM/MM Molecular Dynamics, Free Energies, and Excited State Properties. J. Comput. Chem. 2014, DOI: 10.1002/jcc.23716
http://dx.doi.org/10.1002/jcc.23716 (http://dx.doi.org/10.1002/jcc.23716)
For those who do not have a J. Comput. Chem. subscription, a post-print of the article is available here:
http://www.chem.mun.ca/homes/cnrhome/group_page/pdf/charmm-turbomole.pdf (http://www.chem.mun.ca/homes/cnrhome/group_page/pdf/charmm-turbomole.pdf)
A complete set of input files for the examples is available through our GitHub repository:
https://github.com/RowleyGroup/charmm-turbomole-examples
Feel free to contact me with any questions,
Sincerely,
Christopher Rowley
Assistant Professor
Memorial University of Newfoundland
http://www.chem.mun.ca/homes/cnrhome/group_page/main.html
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Unfortunately, a serious bug in the CHARMM developmental distribution has just been reported to me. The forces on the MM region from the QM region were not being read by the CHARMM/TURBOMOLE module. I've submitted a fixed version of gukini.src, which should be incorporated into the distribution shortly. I don't yet know which versions were affected. If you would like me to check your version, please email me and I can check your version and send you a patch.
My apologies for any inconvenience,
Chris Rowley