Computational Tools for Adaptive Resolution Molecular Dynamics Simulation

Applicability of Gaussian Processing (GP) can be tested by using GP testcase which is provided here.

GPYTest direcotry contains small python files to test GP.

Here, the atomistic trajectories are analyized to build the followings by using GP:

• Coarse Grained particle based on the centers of mass of the molecules:

    CG_1B_Steps: An 1-Bead Coarse-Grained potentials from Radial distribution function.
    			- including an example to apply this method to Water molecueles.
  
    CG_IE_Steps: Coarse-Grained potentials from intermolecular interactions.
    			- including an example to apply this method to Water molecueles.
  

• Thermodyanmic force for AdResS method,

    TF_Calculations: All necessary scripts to generate the potentials are in ./scripts directory.
    
    Since all necessary tools are written in Python, you can call these codes from ESPResSo++ program.
    ESPResSo++: [http://www.espresso-pp.de]
  

• If you have questions, please contact Masa Watanabe [[email protected]]