The following modules are included in our new contract agreement with Accerys, Inc. (formerly MSI). For an outline explaining which modules are relevant to a particular scientific field and subsequent descriptions of the modules, go to the Cerius2 overview.
| Brief Description | Module Title | No. of Licenses |
|---|---|---|
| small mol. alignment | Alignment | 28 |
| polymer builder | Amorphous Builder | 16 |
| Combinatoral library builder | Analog Builder | 16 |
| material sciences | Blends | 16 |
| QM for material sciences | CASTEP | 28 |
| QM for material sciences | CASTEP Interface | 28 |
| NEW CFF force-field | CFF | 16 |
| small mol. conformational analysis | Conformers | 16 |
| crystal builder | Crystal Builder | 16 |
| NEW combi-chem. library diversity facility | Diversity | 16 |
| Amorphous predictions | Diffraction Amorphous | 16 |
| crystal predictions | Diffraction Crystal | 16 |
| diffraction prediction/material sciences | Diffraction Faulted | 35 |
| MD engine and analysis | Dynamics | 28 |
| empirical force field facility | Force Field Editor | 16 |
| NEW alignemtn based on fields | FieldFit | 16 |
| QM interface | Gaussian Interface | 16 |
| GA for QSAR | Genetic Algorithms | 16 |
| 2D periodic systems builder | Interface Builder | 28 |
| spectroscopic prediction/material sciences | IR/Raman | 16 |
| NEW Chemical space coverage comparison bewwtwen combi-libraries | LibCompare | 16 |
| NEW very fast combi-chem generation | LibEngine | 16 |
| NEW introduce bias in combi-chem generation | LibProfile | 16 |
| NEW selction tools combi-chem facility | LibSelect | 16 |
| NEW high-troughput ligand docking and scoring | Diversity | 16 |
| polymer properties | Mechanical Properties | 35 |
| COMFA-like QSAR | MFA | 16 |
| energy minimization engine | Minimizer | 16 |
| MMFF organic molecules force field | MMFF | 16 |
| semi-empirical code | Mopac | 16 |
| polymer predictions | Morphology | 16 |
| OFF force field facility | Open Force Field | 28 |
| polymer builder | Polymer Builder | 16 |
| polymer predictions | Polymer Properties | 16 |
| diffraction predictions | Powder Indexing | 16 |
| QSAR descriptors and regression facility | QSAR | 16 |
| NEW 2D and 3D descriptors for QSAR | QSAR+ | 16 |
| geenrate receptor shape from ligands | Receptor | 16 |
| code for material sciences | Rietveld | 16 |
| NEW crystal structure predictions | Structure Predictor | 16 |
| link C2/Catalyst | SBF | 16 |
| 2D periodic surface builder | Surface Builder | 16 |
| main Cerius2 visualizer | Visualizer | 28 |
| qm code | ZINDO | 16 |
| qm code | ZINDO Interface | 16 |
| DFT for material sciences | D-Mol3 Solid State & Molec | 10 |
| DFT for material sciences | D-Mol3 Solid Interface | 10 |
| FF for material science | COMPASS | 16 |
