| | 1 | = MoleCuilder = |
| | 2 | |
| | 3 | Molecuilder began as a simple code to handle the config files of [ParallelCarParrinello pcp] which was meant to allow for: |
| | 4 | * ''Adding atoms'' by absolute coordinates or bond lengths and angles ... |
| | 5 | * ''Removing atoms'' |
| | 6 | * ''Storing'' and ''loading'' of config files, also of old versions (Jan's) |
| | 7 | |
| | 8 | However, it grew and grew and as of now it can do quite a lot more: |
| | 9 | * Estimated guess of the ''volume of a given cluster'' (by calculating volume of convex envelope) |
| | 10 | * ''many-body bond order fragmentation'' (to an adaptive or fixed order and also from a previous fragmentation) |
| | 11 | * ''Depth-First-Search Analysis'' of a given structure finding tree/back edges, all disconnected subgraphs and rings (however not the "SPSS" set) |
| | 12 | * ''Principal Axis System'' (either only printout or also rotation to it) |
| | 13 | * ''Alignment of molecule'' along a given axis |
| | 14 | * ''Measurements'' of bond lengths and angles |
| | 15 | * ''Duplication/Mirroring'' of a molecule in any axial direction by any positive factor |
| | 16 | * ''Scaling'', ''translations'' and many more operations on a system |
| | 17 | * ''Molecular Dynamics'' (given a force file, Verlet integration is performed) |
