mlund/faunus

Issues

• Add Voronota SASA energy term

  #457 opened 3 months ago by mlund
  0

• Add polymer background energy term

  #453 opened 6 months ago by mlund
  0

• Current CI run failures

  #436 opened a year ago by mbargull
  4

• SIMD enhanced `std::lower_bound`

  #428 opened 2 years ago by mlund
  0

• Failing unittest for SASA hamiltonian

  #412 opened 3 years ago by mlund
  0

• Harmonic bond breaking on Serine phosphorylation reaction

  #403 opened 3 years ago by directysj
  6

• Atomic groups much faster than molecular group

  #260 opened 5 years ago by mlund
  1

• Smart Monte Carlo move

  #265 opened 3 years ago by mlund
  0

• Force calculation for bonded interactions

  #283 opened 3 years ago by mlund
  0

• Langevin dynamics implementation

  #282 opened 4 years ago by SHervoe-Hansen
  1

• Error running example langevin_lj.yml

  #305 opened 4 years ago by udayardahal
  19

• Error while building and installing Faunus 2.4.2 or master version

  #357 opened 4 years ago by directysj
  13

• Error while building from source code of Faunus 2.4.1

  #355 opened 4 years ago by directysj
  2

• [question] Read position from xyz file

  #268 opened 4 years ago by ohyh
  5

• Improve analysis (rerun, on the fly output)

  #196 opened 5 years ago by rc83
  1

• Add cell list neighbour search for non-bonded interactions

  #162 opened 6 years ago by mlund
  0

• Cell list integration to the nonbonded potential computation

  #176 opened 5 years ago by rc83
  1

• Checkpoint file to restart after crash

  #191 opened 5 years ago by rc83
  2

• Splining of Yukawa fails

  #301 opened 4 years ago by mlund
  1

• Force calculation for Ewald summation scheme

  #284 opened 5 years ago by mlund
  0

• Switch xdrfile library fork

  #332 opened 4 years ago by rc83
  0

• yason.py converting to string instead of number for variable substitution

  #306 opened 4 years ago by udayardahal
  6

• Auto-vectorization/SIMD on MacOS

  #246 opened 5 years ago by mlund
  1

• [question] Z position of Gouy Chapman function

  #294 opened 5 years ago by ohyh
  2

• Saving average charge frequently in titration simulation

  #278 opened 5 years ago by udayardahal
  6

• Optimize cluster search in `ClusterMove`

  #285 opened 5 years ago by mlund
  0

• [question] Apply customexternal to certain atom type, not molecule

  #269 opened 5 years ago by ohyh
  1

• Request additional functionality on `customexternal`

  #272 opened 5 years ago by ohyh
  5

• [Question] Simulation details that couldn't be found in the manual

  #274 opened 5 years ago by ohyh
  1

• [Suggestion] Warning for `transrot` move on the rigid molecule

  #276 opened 5 years ago by ohyh
  0

• [Question] Reactions with explicit atoms

  #273 opened 5 years ago by ohyh
  8

• Benchmarking

  #244 opened 5 years ago by mlund
  2

• `MoleculeInserter` implementations

  #270 opened 5 years ago by rc83
  0

• Relax Gouy-Chapman restrictions

  #248 opened 5 years ago by mlund
  0

• Resurrect Nonrejective Cluster Move

  #256 opened 5 years ago by mlund
  0

• Refactoring of Speciation Move

  #251 opened 5 years ago by mlund
  0

• Clang failure on Travis due to pybind11

  #233 opened 5 years ago by mlund
  0

• Speciation move gives segfault if all molecules are inactive

  #249 opened 5 years ago by mlund
  0

• JSON input validation

  #198 opened 5 years ago by rc83
  2

• GPU implementation

  #166 opened 6 years ago by mlund
  0

• Add particle form factor for scattering analysis

  #222 opened 5 years ago by mlund
  0

• Mutating elements

  #179 opened 5 years ago by rc83
  0

• Performance issue with newer versions of Faunus

  #214 opened 5 years ago by mlund
  8

• Stalling speciation test

  #232 opened 5 years ago by mlund
  0

• GCMC and Coulomb

  #226 opened 5 years ago by mlund
  4

• Excluded neighbors in non-bonded interaction

  #161 opened 5 years ago by rc83
  10

• Unknown property eps

  #183 opened 5 years ago by rc83
  10

• Unittest for the Hertz potential

  #174 opened 5 years ago by rc83
  1

• Dynamic atom type properties

  #171 opened 5 years ago by rc83
  1

• Inserting single ion for individual activity coefficient - bug

  #165 opened 6 years ago by kubawlo
  4