This title appears in the Scientific Report :
2009
Please use the identifier:
http://dx.doi.org/10.1103/PhysRevE.80.056703 in citations.
Please use the identifier: http://hdl.handle.net/2128/9321 in citations.
Microcanonical Replica Exchange Molecular Dynamics Simulation of Proteins
Microcanonical Replica Exchange Molecular Dynamics Simulation of Proteins
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...
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Personal Name(s): | Kar, P. |
---|---|
Nadler, W. / Hansmann, U.H.E. | |
Contributing Institute: |
Jülich Supercomputing Center; JSC |
Published in: | Physical Review E Physical review / E, 80 80 (2009 2009) 5 5, S. 056703 056703 |
Imprint: |
College Park, Md.
APS
2009
2009-11-18 2009-11-01 |
Physical Description: |
056703 |
DOI: |
10.1103/PhysRevE.80.056703 |
Document Type: |
Journal Article |
Research Program: |
Scientific Computing |
Series Title: |
Physical Review E
80 |
Subject (ZB): | |
Link: |
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Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/9321 in citations.
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. |