Learn More
Molecular dynamics simulations of biomolecules performed using multiple time-step integration methods are hampered by resonance instabili-ties. We analyze the properties of a simple 1D linear system integrated with the symplectic reference system propagator MTS (r-RESPA) technique following earlier work by others. A closed form expression for the time step(More)
We, the dissertation committee for the above candidate for the Doctor of Philosophy degree, hereby recommend acceptance of this dissertation. 2006 Molecular dynamics simulations have provided invaluable insight into the properties of biomolecular and other systems. Unfortunately, biomolecular simulations are often computationally demanding due to the large(More)
  • 1