Dear Ye Qing,
Thank you for your interest in using adaptive QM/MM approaches in AMBER. Unfortunately adaptive QM/MM is not available in AMBER 12. We are still tuning the implementation for official release which we are planning and we plan to include it with the next version of AMBER.
All the best,
Andy
On Dec 29, 2012, at 12:29 AM, yeqing2.ustc.edu.cn wrote:
> Dear Madam/Sir:
> I am a researcher in the institute of high energy phyisics, Chinese academy of science,for my research propose I need to make a QM/MM simulation on a microscopic system in which some particles will enter or leave the QM zone during the dynamic course, I have investigated several QM/MM schemes and found ordinary QM/MM methods can only handle a "fixed-particle-number" situation in QM zone, except a scheme named "adaptive QM/MM" or "hot spot QM/MM", which can deal with the "particle-enter/leave" situation in QM zone.
> I have read a paper "Application of Adaptive QM/MM Methods to Molecular Dynamics Simulations of Aqueous Systems, J. Chem. Theory Comput. 2012, 8, 2868−2877", in which the author employed the Sander/TeraChem interfaces available in Amber to carry out the adaptive QM/MM simulation, but when I checked the manual of Amber12, I found no clear statement about the adaptive QM/MM, so I'd like to consult whether the Amber can make an adaptive QM/MM simulation by combination with other ab-initio packages such as gaussian and terachem? If it can, I will purchase the Amber package.
> Forgive my unfamiliar English, hoping for your reply!
> Best Wishes!
> sincerely:Ye Qing
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--
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 Sat Dec 29 2012 - 22:30:03 PST
