Skip to content

0.6.1
Compare
Choose a tag to compare
@github-actions github-actions released this 18 Mar 13:02
· 3064 commits to develop since this release
0.6.1
ffd4c6d
  • New forcefields added (OPLS-AA alkanes, alkenes, alcohols, diols, and triols)
  • Improved Add Forcefield Terms wizard, including assignment of terms to atom selections

Updating to 0.6.X

Input File Compatibility

Some small changes in the input file have been made and will cause errors on load. To fix these:

  1. In the PairPotentials block, the Parameters keyword now takes the element associated to the atom type as the second argument, followed by the atomic charge and short range form/parameters. To maintain compatibility, these elements must be added in by hand.

Export Module(s)

The existing ExportModule has been split into separate ExportCoordinates, ExportPairPotentials, and ExportTrajectory modules for greater control. So, change any usages as follows:

ExportModule
  WriteCoordinates  xyz  saved/config.xyz
  EndWriteCoordinates
EndExportModule

... should now be ...

ExportCoordinatesModule
  Format  xyz  saved/config.xyz
  EndFormat
EndExportCoordinatesModule
Assets 7
Loading