The implementation of Langevin dynamics in Faunus for a Lennard-Jones fluid/gas is well underway in my fork of Faunus. Checklist which should preferably be handled as separate PRs:
[x] Working example of LJ system
[ ] Unit testing
simple LJ system. RDF, temperature, avg. kinetic and potential energy? Compare w. MC
harmonic oscillator?
[ ] Force calculation implementation:
284: Reciprocal ewald space
283: Bonded interactions (harmonic, torsion, dihedrals -- see OpenMM implementation) and also Allen+Tildesley, Appendix C
FunctorPotential for combined potentials
Anisotropic non-bonded interactions?
See Allen and Tildesley's Appendix C as well as their Github rep with examples of force calculations (ewald, angles, dipoles etc.)
[ ] Error handling
[ ] Gracefully exit from explosion (closes #305)
[ ] Documentation (moves.md)
[ ] An initialisation scheme for simulation of liquids (slow heating, minimisation using 0 K Monte Carlo).
[ ] Improved control over MD/MC switching.
[ ] Parallel scheme for force calculation in Nonbonded class (OMP pragmas?)
Is it possible for me to get the beta version of the code where you have implemented langevin dynamics? I want to test CG martini system ( I don't have any angle/dihedral terms in the system).
Thanks,
The implementation of Langevin dynamics in Faunus for a Lennard-Jones fluid/gas is well underway in my fork of Faunus. Checklist which should preferably be handled as separate PRs:
284: Reciprocal ewald space
283: Bonded interactions (harmonic, torsion, dihedrals -- see OpenMM implementation) and also Allen+Tildesley, Appendix C
FunctorPotential
for combined potentialsmoves.md
)Nonbonded
class (OMP pragmas?)