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Isra3l / ligpargen

MIT License
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Failure due to `Unavailable QM Choice: CM1L - Aborted`. #11

Closed shishaochen closed 2 years ago

shishaochen commented 2 years ago

Thanks for your great job on this pretty tool!

Sadly, I am blocked in generating force field files for a molecule using CM1A-LBCC charge model. The command to reproduce error is:

ligpargen -s 'O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c2ccccc2nc1c1ccc(OC)cc1OC' -n FXR_6 -r UNK -p tmp

The failure comes from BOSS with error recorded in file tmp/out:

Unavailable QM Choice: CM1L - Aborted

However, if I uploaded the molecule to LigParGen web server, no error happened and force field files were generated. Could you please help debug & fix it?

Thanks a lot!

Isra3l commented 2 years ago

Hey! Probably you are using BOSS4.9 (default version). You should send an email to prof. Jorgensen to request BOSS5.0 because you want to use this ligpargen version. Other people have experienced the same issue and BOSS5.0 fixed it.

I hope it works,

Israel