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

[ZhuochenYu]

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]

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]

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.