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Software | Used by which Research groups | Comments |
---|---|---|
Gaussian | Collum, Hoffmann, Scheraga | Linux and Mac (64-bit).versions are source code which ChemIT must compile using expensive PGI compiler (below). |
Orca | Collum, Hoffmann, Lancaster |
|
SBGrid setup | Crane |
|
gromacs | Crane (Lancaster), Lancaster, Scheraga, Widom |
|
Compiler: Intel | Scheraga | Ananth (at CAC cluster) |
Compiler: GCC |
|
|
Compiler: PGI | n/a (Q: Installed on any cluster, or is compilation work done on a dedicated Linux workstation instead?) | Used by ChemIT since required to compile Gaussian. |
YUM |
| (Yellow Dog) Update manager |
Driver: CUDA | Scheraga |
|
...