Who would find fast incremental evaluations useful? What are expected
scenarios? Import parts of the scenario are how many particles would
change each step and what sort of restraints would be used.
The classic use case is atomic-scale Monte Carlo - for example, in a
protein containing N atoms, stereochemical restraints (e.g. bonds) and
nonbonded restraints (e.g. electrostatics, van der Waals). With the
simplest MC move set of "pick a single atom and displace it by a random
amount" in order to get comparable sampling to M steps of dynamics you'd
need M*N steps of MC. Obviously this is only computationally feasible if
each score calculation for the MC simulation takes roughly 1/N times as
long as the score for dynamics.
Ben
--
http://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
- Sir Arthur Conan Doyle