ソフトウェア

https://gitlab.com/ccp5/dl-poly/-/blob/devel/Release.md

Version 5.0.0: February 2021

• ▸ Change of license DL_POLY_4 is now LGPL 3.0
• ▸ Version bump to 5.0.0
• ▸ Empirical Valence bond formalism is implemeneted, see Manual.
• ▸ Thermal conductivity can be estimated now using, heat flux
• ▸ A more logical consistent structure for control file is available
• ▸ new command line arguments, see -h for details
• ▸ Bug fix core_shells_on_top shells wrap-around crossing MD box by adding relative vectors’ move of shells on cores
• ▸ more go to statements removed to make the code easier to read
• ▸ multipolar electrostatics is disabled till put in line with new refactored electrostatics.
• ▸ fixed a memory leak in electrostatics, introduced by refactor
• ▸ zero correctly dihedrals, etc.
• ▸ netcdf is deprecated and will be removed in the next release.