Coupling All-Atom Molecular Dynamics Simulations of Ions In Water With Brownian Dynamics
1SRINIVAS BOGA
2NARENDRA BANDARI
3NARESH THOTI
1Kshatriya College of Engineering,
2Kshatriya College of Engineering,
3Kshatriya College of Engineering
Investigations are conducted using molecular dynamics (MD) simulations of ions (K+, Na+, Ca2+, and Cl−) in aqueous solutions. We use the SPC/E model to explain water. Using MD simulations, a stochastic coarse-grained description of ion behavior is presented and parameterized. It describes the position, acceleration, and velocity of the ions and is presented as a system of coupled stochastic and ordinary differential equations. A description in between Brownian dynamics (BD) models and all-atom MD simulations is offered by the stochastic coarse-grained model. It is applied to the development of a multiscale technique that employs (less detailed) BD simulations in the remaining computational region and all-atom MD simulations in other areas.
Brownian dynamics, molecular dynamics, and multiscale modeling