acemd | manual | plugins | resources | change log | gallery | contact
Release acemd.2325 Dec 2011
Main changes:
- Even more ACEMD protocols, now distributed directly with ACEMD.
- Added command extendsystem to read the box information from xsc file
- Added command pmegridspacing to set automatically the PME grid
- New PLUMED interface which does not require to pass box size
- New testsuite, every version of ACEMD is tested before release for energies, features, properties on over 20 test systems collected over the years
Release acemd.1890 Feb 2011
Main changes:
- Berendsen barostat now available. See manual
- Improved parallel performance
- Even faster with multiple time step scheme, now use for production runs "fullelectfrequency 2" and timestep 4 as usual. See manual.
- New constraints command to apply harmonic positional constraints on the GPU, much faster than the TCL version. See manual.
- New plugin interface reporting box size (If you use your own PLUMED library, please recompile using the new interface)
- New pmegridspacing command to set automatically the pme grid size for each direction.
Launch of ACEMD protocols. The first one is ACETK.EQ available at http://www.multiscalelab.org/acemd/protocols/ACETK.EQ for the equilibration of molecular structures using ACEMD.
New mailing list at http://groups.google.com/group/acemd. Use acemd@googlegroups.com to post.
- Compatibility extension to new CHARMM 36 forcefield formats (atom names longer than 3 letters)
Release acemd.1663 June 2010
- Optimized for cuda3.1 (you need to update drivers to 256.33 or greater)
- Optimized for Fermi
- Optimized further for PME grid sizes multiple of 2 (e.g. 64x64x64)
- Binaries for Centos and Fedora
Previous releases 2009
- Use of PLUMED for biased free energy calculations
- Plugin interface for extending ACEMD with legacy code
- Large speed improvements
- Back up of restart files to avoid file corruptions
- Parallel version
- Improvements in the TCL interface