[Xplor-nih] Ensemble simulations and time-scaling

[SUSAN VARNUM]

I've noticed that in the anneal loop as ensemble size is increased by about an order of magnitude, the delta_t decreases by an order of magnitude and the number of steps at a given temperature increases by an order of magnitude.  This is greatly increasing my runtime for a fixed total number of structures even though I am also increasing my number of threads.

I've also noticed in Schwieters et al., Prog. NMR Spectroscop 48 (2006) 47-62 the following:

"Kinetic energy is averaged over the ensemble.  Note that this averaging results in an effective scaling of time by 1/Ne, an effect which must be taken into account in annealing protocols."

I am not changing any annealing parameters to account for increase in ensemble size.  Should I, and if so, which parameters should I change and how?

TIA,

David Lowry
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