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Constant pressure hybrid Monte Carlo simulations in GROMACS 

Fernández-Pendás M.; Escribano B.; Radivojevic T.; Akhmatskaya E. (Journal of Molecular Modeling, 2014-12-31)
Adaptation and implementation of the Generalized Shadow Hybrid Monte Carlo (GSHMC) method for molecular simulation at constant pressure in the NPT ensemble are discussed. The resulting method, termed NPT-GSHMC, combines ...

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AuthorAkhmatskaya E. (1)Escribano B. (1)Fernández-Pendás M. (1)Radivojevic T. (1)Subject
accuracy (1)
Article (1)barostat (1)constant pressure (1)controlled study (1)generalized shadow hybrid monte carl simulation (1)Generalized Shadow Hybrid Monte Carlo (1)measurement accuracy (1)methodology (1)molecular dynamics (1)... View MoreDate Issued
2014 (1)

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