Ke

same error here.

same issue here: `Cc1ccc(-c2cccc([C@@H]3C[C@](C)(c4ccccc4)c4cc(C(=N)N)ccc4N3)c2)c(C(=O)O)c1`

See https://github.com/Mishima-syk/psikit/pull/40

Though two stage fit was enforced now, there were some bugs in the code, see https://github.com/cdsgroup/resp/issues/16 . And another important issue was, I don't know how to VERIFY the calculated...

> I've updated BioSimSpace.Solvent so that it can solvate systems that contain existing three-point water molecules, which is the case for the protein plus crystal water examples I have so...

Thanks for the quick reply! Sorry for my incomplete information, here is the code I've used: ``` import BioSimSpace as _BSS lig1 = ['CHEMBL92812.prmtop', 'CHEMBL92812.inpcrd'] lig2 = ['CHEMBL93461.prmtop', 'CHEMBL93461.inpcrd'] lig1...

Thanks for the code which automatically setup box size! 😀 For your information, I could solvate the system successfully with protein which did not have water. [pro_no_water.zip](https://github.com/michellab/BioSimSpace/files/6748576/pro_no_water.zip)

> `sys = pert.toSystem() + protein.getMolecules()` Thanks, it worked perfectly!

Looking forward to hear from you experts!

> One problem we ran into was that the merge could take a long time for a large protein, but I think this might not be so much of an...