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ABSTRACT:
SUBMITTER: Balusek C
PROVIDER: S-EPMC7271963 | biostudies-literature | 2019 Aug
REPOSITORIES: biostudies-literature
Balusek Curtis C Hwang Hyea H Lau Chun Hon CH Lundquist Karl K Hazel Anthony A Pavlova Anna A Lynch Diane L DL Reggio Patricia H PH Wang Yi Y Gumbart James C JC
Journal of chemical theory and computation 20190702 8
The time step of atomistic molecular dynamics (MD) simulations is determined by the fastest motions in the system and is typically limited to 2 fs. An increasingly popular approach is to increase the mass of the hydrogen atoms to ∼3 amu and decrease the mass of the parent atom by an equivalent amount. This approach, known as hydrogen-mass repartitioning (HMR), permits time steps up to 4 fs with reasonable simulation stability. While HMR has been applied in many published studies to date, it has ...[more]