Taka
ch05で構造の読み込みなどを記載していますがここに追記する形でいいですか？
Hi @xrl , thanks for sharing the code. I'll try to use it. Thanks !!!
Hi @slochower, thanks for sharing the code. BTW, when I tried to reproduce the code, I couldn't import evaluator.packmol. I'm using openff0.9.0. Which version of openff do you use? Thanks,
Hi @j-wags, Thanks for your suggestion! I could reproduce the code on my PC after installing openff-evaluator and cmiles!!!! It's cool. Looking forward to update example notebook ;) Thanks
I wrote shell script to do it. But I took long time to process many reactions. I'm not good at Java so it has room for improvement. Thanks.
Now I changed basis of test_sapt from aug-cc-pvdz to 6-31G*. And I'll change default setting of sapt.py. Thanks
Sorry for my rate reply and thanks for your question. I'll check your PR ASAP.
Hi kimandsharp, you can set multiplicity as option when you call optimize. https://github.com/Mishima-syk/psikit/blob/master/psikit/psikit.py#L65 Formal charge of molecule is calculated automatically by using mol2xyz. https://github.com/Mishima-syk/psikit/blob/master/psikit/util.py Unfortunately there isn't an example of...
Hi Bill, Will it be help for you? https://github.com/Mishima-syk/psikit/blob/master/examples/Torsion_scan/torsional_scan.ipynb Thanks, Taka
I just updated conda repo. Could you please try to install new package? Thanks https://anaconda.org/iwatobipen/psikit