Release notes#

3.7.2 (2023-06-07)#

Fix the licence checking

3.7.1 (2023-04-14)#

Fix the reading of parmfile when it does not have an extension.
Update MolekuleKit to fix an atom selection issue when passing a list of integers to a float property.

3.7.0 (2023-03-27)#

Removed the device and virtualization limits for non-commercial users.
Renamed the package and executable from acemd3 to acemd. For backward compatibility, the old name still works.

3.6.0 (2023-02-01)#

Updated to OpenMM 7.7
Replaced the old atom selection code with MoleculeKit to be fully compatible with HTMD
Improved the setup of the implicit solvent
Improved the configuration file parser to give better error messages
Improved licence checking and notifications
Improved documentation
Fixed the pinning of the CUDA Toolkit package so that the latest compatible toolkit is installed

3.5.1 (2022-09-30)#

Fix a licensing issue

3.5.0 (2021-09-27)#

Update to OpenMM 7.5.1 and PLUMED 2.7.1
Implement support for IBM POWER9 (ppc64le) machines
Improve CHARMM parameter parser (CHARMM-GUI-generated files are parsed without errors)
Implement the trajectory output of force and velocities (trajForceFile and trajVelocityFile)

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