Release notes

3.2.3 (2019-11-12)

  • Fix the DCD writer to include the size of a simulation box
  • Fix overwriting/appending of trajectory files
  • Fix --ngpus for more than 4 GPUPs

3.2.2 (2019-10-08)

  • Fix a corruption of the restart file
  • Fix the name of the velocity file (output.vel.coor –> output.vel)

3.2.1 (2019-09-20)

  • Fix the input file reader to handle tabs as a separators

3.2.0 (2019-08-27)

  • Implement the multi-step integrator (slowPeriod)
  • Implement a DCD trajectory writer
  • Uniform input keywords
  • Limit restart to the same GPU
  • Implement a trajectory writer for forces (trajForceFile)
  • Implement a keyword (stepZero) to enable output at step 0
  • Implement --deterministic argument
  • Refactor code and improve log messages
  • Improve testing
  • Update performance benchmarks
  • Update documentation

3.1.2 (2019-06-04)

  • Fix a bug in the PDB reader again!

3.1.1 (2019-05-08)

  • Fix a bug in the PDB reader (only two characters of a residue name were read)

3.1.0 (2019-04-18)

  • Optimize the code for performance
  • Implement --precision argument
  • Update documentation
  • Add performance benchmarks
  • Fix a bug in the setup of constraints
  • Fix a bug in the minimizer to handle constraints correctly

3.0.4 (2019-02-27)

  • Fix a code to report a correct version

3.0.3 (2019-02-25)

  • Improve the setup of group restraints
  • Improve energy conservation of the simulations
  • Enable minimizer to switch temporally to CPU to avoid an overflow
  • Extend the test suite of the code
  • Fix a bug in the MD loop to run the exact number of steps
  • Fix a bug in the minimizer to write the minimized positions
  • Fix a bug in the minimizer to apply restraints
  • Fix the restart of simulations

3.0.2 (2018-03-28)

  • Implement the implicit solvent model
  • Improve package building
  • Make the packages self-contained (i.e. no dependencies)

3.0.1 (2017-12-18)

  • Fix a bug in the license validation

3.0.0 (2017-12-12)

  • Initial release of the new ACEMD