[gmx-developers] draft of proposed integrator framework

[Michael R Shirts]

Hi, all-

Can, Pascal, and I have put together a working draft of the proposed integrator framework, uploaded as a gerrit draft.  Only some of the code paths are implemented, but enough to get the idea (velocity verlet, leapfrog verlet, Langevin dynamics, Hybrid Monte Carlo).

https://gerrit.gromacs.org/#/c/6762/

I’ve attached a link to a pdf summarizing what we’ve done, and what would need to be done to move forward--the main issue is getting ideas/feedback on designing an improved data structure to make it work more seamlessly and easily. The link is here: (https://www.dropbox.com/s/tmju7om8dfpjfsy/integrator.pdf?dl=0)

When people have had a chance to look through, it would be good to schedule a call.  We can talk on Wednesday about when a good time would be.

Please let us know if there are any other questions in the meantime!

Best,
~~~~~~~~~~~~~~~~
Michael Shirts
Associate Professor
michael.shirts at colorado.edu
http://www.colorado.edu/lab/shirtsgroup/
Phone: (303) 735-7860
Office: JSCBB C123
Department of Chemical and Biological Engineering
University of Colorado Boulder