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Microcanonical replica exchange molecular dynamics simulation of proteins
Parimal Kar1, Walter Nadler, Ulrich H E Hansmann
1Department of Physics, Michigan Technological University, Houghton, Michigan 49931, USA. pkar@mtu.edu
Abstract:
We present microcanonical replica exchange molecular dynamics simulations as an alternative to canonical ones. Its advantage is the easily tunable high acceptance rate for replica exchange. We present the theory, comment on its actual implementation, and demonstrate its application for a common test case, the trp-cage protein.
