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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Dec 29 2012 - 01:00:03 PST
