Expand to other fragments?

essex-lab / grand

A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.

https://grand.readthedocs.io

MIT License

55 stars 18 forks source link

Expand to other fragments? #3

Closed 0ut0fcontrol closed 2 years ago

0ut0fcontrol commented 2 years ago

Hi, can this module easily expand to other fragments? I want to use GCMC for tasks like SILCS.

Thank you!

WillGPoole commented 2 years ago

Hi, this is something we are definitely looking at. We are aiming to publish in due course, but unfortunately it is not something that is ready for release yet.

Thanks,

Will

0ut0fcontrol commented 2 years ago

Thank you for your response.

I will keep watching this repo and looking forward to this function being implemented in grand.

Best,

Jincai