Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

add Lee-Ping's MTSVVVR custom integrator #13

Open
wants to merge 30 commits into
base: master
Choose a base branch
from

Conversation

dacase
Copy link
Collaborator

@dacase dacase commented Apr 1, 2016

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

@swails
Copy link
Contributor

swails commented Apr 1, 2016

I modified what Lee-Ping had done by making MonteCarloBarostat a slow force, which seems right to me.

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 :)

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

2 participants