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Multiscale algorithms for molecular
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The Title
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Specific aims and approach
Preliminary work
Subsections
Multiscale algorithms for molecular dynamics
Linear instability in multiple time stepping
Nonlinear instabilities in multiple time stepping
The mollified method
Multiscale Semi-Implicit Constrained MD (M
USICO
)
Semi-implicit integrators
Splitting of time scales
Initial results (M
USICO
)
Discussion of method
Scalable biased hybrid Monte Carlo algorithm for statistical sampling
Scaling of plain hybrid Monte Carlo
Improved scaling of hybrid Monte Carlo by using shadow Hamiltonian
Dissemination of methods and software
Collaborative applications
Ion channel simulations
Computational study of effectiveness of anti breast-cancer drugs
Jesus Izaguirre 2001-07-27
