Closed axsk closed 8 months ago
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Looks good, I'm not sure the potential function stuff is worth putting in the main Molly codebase though.
I removed that part
Would be good to add
OverdampedLangevin
as a simulator in the"Langevin splitting"
test set, or maybe there is a better way to test some property resulting from an overdamped Langevin simulation.
It is actually simulating another dynamics then (underdamped) Langevin. The two would conincide only in the limit friction
$\rightarrow \infty$
I added a line to the Lennard-Jones test case to at least see that it runs without error.
There was a discussion about how different atomic masses affect the time step, is this implementation consistent with the conclusions of that discussion?
This is now consistent with these considerations. The units are accounted for by taking the (finite) friction into account.
Great, thanks.
I would really like to have these functions (And eventually a
GirsanovOverdampedLangevin
simulator).This is still work in progress.