Does gRASPA supports to calculate flexible frameworks using framework.def ?

snurr-group / gRASPA

GPU Monte Carlo Simulation Code with a taste of RASPA

MIT License

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Does gRASPA supports to calculate flexible frameworks using framework.def ? #29

Open ZhuochenYu opened 4 months ago

ZhuochenYu commented 4 months ago

Dear Developers: In RASPA, calculations for flexible frameworks with P1 symmetry are very time-consuming. Does gRASPA support calculations for flexible frameworks? For example, are the following keywords supported:

·FlexibleFramework [ ] ·FrameworkDefinitions [ ] ·VolumeChangeProbability [ ]

Thank you for your response.

KaihangShi commented 4 months ago

gRASPA does not support flexible framework at the moment, but you are always free to use the hybrid MC/MD scheme by iteratively switching between gRASPA and other MD package (e.g., LAMMPS).

Zhaoli2042 commented 4 months ago

Hi, I would like to add to Prof. Shi's answer that gRASPA has the capability of reading/writing LAMMPS Data file. Please take a look at this example.