add Lee-Ping's MTSVVVR custom integrator#13
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dacase wants to merge 30 commits intoapes-soft:masterfrom
Open
add Lee-Ping's MTSVVVR custom integrator#13dacase wants to merge 30 commits intoapes-soft:masterfrom
dacase wants to merge 30 commits intoapes-soft:masterfrom
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I'm not exactly sure what this does. The barostat only acts every 25 steps (by default -- you can change this). And it gets the step number from the context, I think. Which means "steps" refers to outer-time steps. It may count function calls, but that seems unlikely to me. I agree with the assessment that it should be a slow force, but I'm not sure exactly what this implies for the Barostat. But where did you set the force group of the Barostat? I didn't see that in the commit (maybe I just have to look harder). On the whole, looks good -- go ahead and click merge :) |
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Jason: I've added Lee-Ping's MTSVVVR custom integrator to runmd.py. It seems to be working, but
has not had a lot of testing. I use the following arguments to run it:
--gamma_ln 1.0 --nrespa 4 --dt 2.0 --ntp
I modified what Lee-Ping had done by making MonteCarloBarostat a slow force, which seems right to me.
This is not a very elegant implementation: the integrator is just defined within the runmd.py file. And I may be importing more things than I need to from simtk. But thought you might want to look at it. Plus, this is my first time at creating a gitub-style pull request!
...dac