@article{oai:nagoya.repo.nii.ac.jp:00023838,
 author = {Nagai, Tetsuro},
 journal = {Journal of the Physical Society of Japan},
 month = {Jan},
 note = {Replica-exchange molecular dynamics (REMD) has demonstrated its efficiency by combining trajectories of a wide range of temperatures. As an extension of the method, the author formalizes the mass-manipulating replica-exchange molecular dynamics (MMREMD) method that allows for arbitrary mass scaling with respect to temperature and individual particles. The formalism enables the versatile application of mass-scaling approaches to the REMD method. The key change introduced in the novel formalism is the generalized rules for the velocity and momentum scaling after accepted replica-exchange attempts. As an application of this general formalism, the refinement of the viscosity-REMD (V-REMD) method [P. H. Nguyen, J. Chem. Phys. 132, 144109 (2010)] is presented. Numerical results are provided using a pilot system, demonstrating easier and more optimized applicability of the new version of V-REMD as well as the importance of adherence to the generalized velocity scaling rules. With the new formalism, more sound and efficient simulations will be performed.},
 pages = {014003--014003},
 title = {General Formalism of Mass Scaling Approach for Replica-Exchange Molecular Dynamics and its Application},
 volume = {86},
 year = {2017}
}