Abstract
The multibaric–multithermal (MUBATH) algorithm is a generalized-ensemble algorithm with which a random walk both in potential-energy space and in volume space is realized. The MUBATH simulation thus can escape from any local-minimum free-energy states and one can obtain thermodynamic quantities as functions of any temperature and pressure from a single simulation run. We applied the MUBATH molecular dynamics (MD) algorithm to an alanine dipeptide in explicit water. The MUBATH algorithm sampled a wide range of the dihedral-angle space and enabled the simulation to investigate peptide structures including those which cannot be sampled by the conventional isobaric–isothermal simulation.
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