Nikhil Maturi

StateWeaver: Tracing State Changes in Adaptive Molecular Dynamics

Adaptive molecular dynamics produces many short simulations that begin from frames of earlier runs. This branching improves sampling, but it makes a simple question hard to answer: when a state-transition probability changes, which simulations produced the change? StateWeaver joi...

StateWeaver: Tracing State Changes in Adaptive Molecular Dynamics

Adaptive molecular dynamics produces many short simulations that begin from frames of earlier runs. This branching improves sampling, but it makes a simple question hard to answer: when a state-transition probability changes, which simulations produced the change? StateWeaver joi...