Mikael Lund
Mikael Lund
This adds ewald summation for slit geometries with metallic walls in the _z_-direction. Not yet ready for merging. Progress: - [x] New Ewald scheme with mirror charges incl. realmirror charge...
This is work in progress for expanding the python interface. Not yet ready to be merged. Todo: - [ ] Make it possible to append moves, energies, and analysis from...
Salt particles can be treated either as atomic or molecular groups. For a speciation system with equal number of particles with and without nonbonded interactions: group | ideal | nonbonded...
Currently the only way to skip interactions is to use a group-to-group based cutoff for molecular groups. This is inefficient for small molecules, of if atomic groups are in use....
- stockmayer fluid example - unittests - documentation ping @bjornstenqvist
Implement reciprocal force function in `Energy::Ewald` for use with Langevin dynamics simulations (#282). It should override the virtual function `void force(std::vector&)` from the base class. Appendix C of Allen and...
@bjornstenqvist has asked if the non-rejective cluster move, https://github.com/mlund/faunus/blob/8a8e02a2a9cdb80d5def427d8d19b230b02dc802/include/faunus/move.h#L2034 can to be ported to current version of Faunus. The [NRcluster branch](https://github.com/mlund/faunus/compare/NRcluster?expand=1) is an initial import with minor modifications to the...
This thread is for discussing how energy evaluation may be enhanced using GPU's. Some ideas: - STL for GPU: https://developer.nvidia.com/thrust - see i.e. their "fancy iterators" which can be used...
Add non-equilibrium candidate MC move ([NCMC](https://github.com/mlund/faunus/files/3348699/E1009.full.pdf)). - [ ] basic C++ framework, see i.e. http://github.com/choderalab/openmmtools - [ ] bistable dimer example from paper
Create a framework for scattering form factors, F(q), for particles. This could be atoms, coarse grained amino acids etc. The idea is to inject into the existing scattering routines.