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**Description**
So I have this ligand lig_ejm_55 from the TYK2 set from openff-benchmark. I found that the torsion profile that I got from bespokefit is a lot worse than the standard OpenFF one.
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Good evening,
My apologies for posting this under issues, since this is more of a question. I'm wondering if ASH's QM/MM has a workflow that supports custom QM/MM with broken symmetry wavefunction…
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In a previous issue(https://github.com/qsimulate-open/bagel/issues/251#issue-1312910809), I reported a memory problem with ecp basis sets of iodine. Although it has not been solved, I managed to achie…
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Hi,
I would like to write an interface in PySCF to the PyFraME package for embedding calculations, starting with polarizable embedding QM/MM. I want to enable SCF and geometry optimizations with PE…
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https://github.com/anandojha/qmmmrebind/blob/e9dab0ba0d0a643f15aa16fc1915af7965616473/qmmmrebind/parameterize.py#L2722
These should probably be converted to integers to avoid typing problems.
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[Ruiter, Anita de, and Chris Oostenbrink. “Advances in the Calculation of Binding Free Energies.” *Current Opinion in Structural Biology* 61 (2020): 207–12.](https://doi.org/10.1016/j.sbi.2020.01.016)
cramg updated
3 years ago
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# RESP charges calculation using Psikit (Psi4 + RdKit)
The Personal Homepage for Melchor Sanchez-Martinez. A research scientist with experience in project management and science management, passionat…
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In this issue, [comment with `@njzjz-bot `](https://github.com/njzjz/wenxian/issues/23#issuecomment-2121998880):
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njzjz updated
4 months ago
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We need to port all integral derivatives and integral Hessians, and document in each integral computer how the integrals are returned in each buffer. Also, I am a fan of having several compute pair ro…
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Currently the gradient is printed in a single column and there is a typo, VARIABLES is missing an A.
```
ANALYTICAL GRADIENT:
------------------------
VARIBLES NEW_GRAD
--------------------…