[AMBER] QM/MM with finite temperature string

From: Pratul Agarwal <pratulka.gmail.com>
Date: Fri, 1 May 2020 13:17:57 -0500


I was wondering if it possible to use AMBER to perform QM/MM simulations
with finite temperature string method (as described in Rosta, E.; Nowotny,
M.; Yang, W.; Hummer, G. J. Am. Chem.
Soc. 2011, 133, 8934−41, among other places). If yes, any pointers will be
highly appreciated.


Pratul K. Agarwal, Ph.D.

Department of Physiological Sciences,

Assistant Vice President for Research (CyberInfrastructure) &
Director of High-Performance Computing
Oklahoma State University
Stillwater, OK 74078
Phone: (405) 744-6639
Web: https://hpcc.okstate.edu/pratul_agarwal.html
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Received on Fri May 01 2020 - 11:30:02 PDT
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