Release notes

3.4.1 (2021-04-21)

  • Fix a dependency conflict with HTMD

3.4.0 (2021-03-30)

  • Update to OpenMM 7.5.0 and PLUMED 2.7.0

  • Improve Conda package and start using the conda-forge channel for dependencies

  • Refactor licence checking and implement --licence argument

  • Refactor the CMAP parameter parser and improve error messages

  • Switch to the standard PLUMED parser after its has been fixed

3.3.0 (2020-06-23)

  • Implement PLUMED support and add a tutorial

  • Update to OpenMM 7.4.2

  • Refactor the PRMTOP parser and improve error messages

  • Refactor the command-line parser and improve logging

3.2.4 (2020-04-23)

  • Fix a bug in the CHARMM improper dihedrals

  • Fix occational crashes due to the Boost library

  • Fix the documentation of fbRefCoor

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