- Flexible [ExclusionNB]exclusions for non-bonded short-range and electrostatic interactions
- Improved performance
- Many bugs were fixed since previous version
- Starting configurations can be randomly read from a single trajectory file
- Existing [ExternalTraj]external trajectory can be used instead of Monte-Carlo sampling.
- [CrossCorrFile]Store and update cross-correlation matrix in external binary file.
- New mode for inverse procedure: [VIMC]Variational Inverse Monte Carlo
- Set probabilities of rotation/translation steps separately for each molecular type. Useful when one have one large molecule surrounded by small molecules with more than 1 atom, as by default all the chances are even for all molecules, except mono-atomic ones.
