Can BLUES perform multiple ligands rotate and move

MobleyLab / blues

Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling

https://mobleylab-blues.readthedocs.io/en/latest

MIT License

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Can BLUES perform multiple ligands rotate and move #172

Open VincenzoChen opened 2 years ago

VincenzoChen commented 2 years ago

Hello, I have a system contains three ligands and I wanto to rotate and move all of them. When I use BLUES to perform such action, it raised an error "Particle coordinate is nan". So I wander whether BLUES can perform rotation and move on multiple ligands? Thanks!

davidlmobley commented 2 years ago

No, it can't. We were waiting on support for multiple alchemical regions from openmmtools; I believe David Huggins has now implemented this but we haven't been able to update BLUES to use it yet. ETA is "not anytime soon" because I don't have a student funded for further development of BLUES at present.

VincenzoChen commented 2 years ago

Thanks! I think I may try to add this function if I can .But I don't know when exactly.