[[C]C302-2pm1] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

1:20 PM - 1:30 PM JST(4:20 AM - 4:30 AM UTC)Japanese

[[C]C302-2pm1-03] Development of Free Energy Calculation Method Using Nanoreactor Molecular Dynamics and Jarzynski’s Equality

○Sei Tsukamura¹, Yoshifumi Nishimura², Hiromi Nakai^1,2 (1. School of Advanced Science and Engineering, Waseda University, 2. Research Institute for Science and Engineering, Waseda University)

Keywords:

Nanoreactor Molecular Dynamics,Free Energy Calculation,Jarzynski's Equality,Detailed Fluctuation Theorem