It is difficult to predict a static coarse grain structure which is simultaneously accurate and efficient for the entire course of the simulation. The goal is to develop an adaptive solver which can change the coarse-grain structure on-the-fly.
The divide and conquer algorithm [1-3] would make it easier to implement frequent topology changes (by adding or constraining degrees of freedom) in coarse grain molecular models. This approach may be specially useful in situations where it is desirable to adaptively manipulate/change the coarse grain model locally, during the course of simulation.
Simulation Example:
https://simtk.org/docman/view.php/327/1350/pend.gif
Current interface with Molmodel:
https://simtk.org/docman/view.php/327/1380/molmodelDCA01.pdf
[1] R. Featherstone, 1999a. A Divide-and-Conquer Articulated-Body Algorithm for Parallel O(log(n)) Calculation of Rigid-Body Dynamics. Part 1: Basic Algorithm. Int. J. Robotics Research, vol. 18, no. 9, pp. 867-875, 1999.
[2] R. Featherstone, 1999b. A Divide-and-Conquer Articulated-Body Algorithm for Parallel O(log(n)) Calculation of Rigid-Body Dynamics. Part 2: Trees, Loops and Accuracy. Int. J. Robotics Research, vol. 18, no. 9, pp. 876-892, 1999.
[3] Rudranarayan M. Mukherjee and Kurt S. Anderson, A Logarithmic Complexity Divide-and-Conquer Algorithm for Multi-flexible Articulated Body Dynamics, Journal of Computational and Nonlinear Dynamics, January 2007, Volume 2, Issue 1, pp. 10-21
