Adaptive resolution MD-hPF

Hybrid particle-field method based on the 2009 paper by Milano & Kawakatsu. The adaptive resolution interface is inspired by the 2005 paper by Praprotnik, Delle Site, & Kremer. The molecular dynamics is written loosely following the book of Frenkel & Smith.

Dependencies

Building the binaries from source requires

• the GNU Fortran compiler (GFortran) v ≥ 4.8.4
• GNU make version ≥ 3.81

How to build

Clone the repository,

> git clone git@github.com:mortele/Adaptive-resolution-MD-hPF.git MDhPF

Navigate into the directory and run make to compile, and/or make test to compile the test suite,

> cd MDhPF
> make
> ./bin/AdapResoMD-hPF.app

or

> cd MDhPF
> make test
> ./bin/UnitTests.app

TODO

• Finish testing file_writer.f90
  • Semi-automate visualization with VMD(?)
• Test compute_density_field() to make sure a variable number of field nodes in each direction works properly
• Finish testing compute_density_gradient()
• Perform larger than unit-test scale testing of MD code and FCC lattice
• Implement cell lists and neighbor lists
• Implement hybrid particle-field force calculation and test energies
• Implement higher order central difference schemes for calculating the gradient density
• Test with very high density field resolution that we recreate all-atom MD dynamics (is higher order derivative schemes neccessary for this?)
• Experiment with how high field resolution is needed before FCC lattice is energetically stable in the hPF case
• Implement adaptive resolution hPF-MD interface
  • Test energy conservation as particles diffuse across the boundary
  • Test that net drift across the boundary in both directions is zero
• Implement chemical potential sampling in MD
• Implement chemical potential sampling in hPF