A Seminar Announcement from IOP
演講者
(Speaker)
題目
(Title)
摘要
(Abstract)
奥村久士 教授
Prof. Hisashi Okumura
日本分子科學研究所
Institute for Molecular Science, Japan
Replica-Permutation Molecular
Dynamics Simulations :
Better Alternative to ReplicaExchange Method
We proposed a new method for molecular dynamics simulations,
which is referred to as the replica-permutation method (RPM) [1]
to realize more efficient sampling than the replica-exchange
method (REM). In RPM, not only exchanges between two replicas
but also permutations among more than two replicas are
performed.
Furthermore, instead of the Metropolis algorithm, the Suwa−Todo
algorithm is employed for replica-permutation trials to minimize
its rejection ratio. We found that RPM sampled not only
the temperature space but also the conformational space more
efficiently than REM for all systems.
[1] S. G. Itoh and H. Okumura: J. Chem. Theory Comput. 9 (2013)
570-581.
地點
(Place)
六樓P6G會議室(P6G Meeting Room on 6F)
時間
(Time)
Nov 25 , 2014 (Tue.)
16:30~18:00
接待人 (Host)
: 胡進錕 研究員 Dr. Chin Kun Hu
聯絡人 (Contact) : 黃舜佳 小姐
Miss Stella Huang
(02-2789-8916)