- GMIN.2.0 recoded in fortran90 by Tetyana Bogdan and DJW. All arrays are now dynamically allocated.
- Basin-sampling procedure programmed by DJW and developed by Tetyana Bogdan. See the new
HISTOGRAM keyword.
- Interface to CHARMM added by David Evans and DJW. See keyword CHARMM and its associated
parameters. Internal coordinate minimisation (written by David Evans and developed by Joanne Carr)
is specified by keyword INTMIN.
- Exploitation of approximate symmetry introduced through SYMMETRY keyword.
- Bipartite matching implemented for matching closest permutational isomers
(thanks to Tomas Oppelstrup). Now used with
the PERMDIST keyword, as well as the new taboo-type procedure introduced through keyword AVOID.
- Cooperative moves introduced via keyword COOPMOVE.
- Various new potentials have been added: NATB specifies a tight-binding potential
for sodium (can be guided by GUPTA 21); various Gupta potentials; Stockmeyer; sticky patches, etc.
David Wales
2015-11-16
