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### Comment:
AmberTools 24 supports QM/MM calculation with the external packages dftbplus, xtb, deepmd-kit. All of them are available on the conda-forge. I am wondering if ambertools on conda-forge c…
njzjz updated
4 months ago
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njzjz updated
3 months ago
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There are other ways to construct a Potential that accept `pot1` and `pot2`, e.g. a QM/MM-style `ForceMixingPotential`. Might be worth checking if this code works correctly for that use case too.
_…
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It would be good to have some fleshed out use cases to understand what this file format will (and won't!) support. Here's a brainstormed list that probably reflects my biases:
Biomolecular
- A protei…
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I will write some simple experience here, just to provide a reference. I hope the ash software will become better.
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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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Hi everyone!
I recently tried to run a QM/MM calculation with 1359 atoms and 4 singlet states,
that crashed with a surprising segfault. After a (longer) investigation,
the culprit seemed to be th…
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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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Dear Daniel,
I found your tool very helpful, thank you.
Adding one more feature could be helpful for the analysis of trajectories from QM/MM-MD simulations: ignore bonding. Covalent bonds could be…
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Hello,
I have seen literature regarding the implementation of SHARC surface hopping simulations to describe ISC dynamics of nucleobases and small molecules. Can the methodology be applied to describe…