v1.9.0

New This Version

• Reintroduces customizable pairwise interaction parameters via an associated file (interaction_params.txt) and custom .txt file specification.
  • New file format allows users to specify which molecules should be treated the same and independently in interactions through the use of aliased identifiers.
  • File input is expected if the 'Choose All Interaction Parameters' flag in config.txt is enabled.
• The --params/-p command-line variable has been introduced to allow user control of the location of interaction_params.txt
• Every run of TransRot (regardless of whether the user specified custom pairwise interaction parameters) outputs an automatically generated interaction_params.txt file of the same format as when input
  • This file reports all pairwise (non-reflexive) interaction parameters used in the TransRot simulation.