Release notes#
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
andtrajVelocityFile
)
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
argumentRefactor 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 0Implement
--deterministic
argumentRefactor 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
argumentUpdate 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