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I've been exploring multi-resolution methods (such as ONIOM and QM/MM) to couple atomic-level details to large biomolecular constructs.
What I'd like to explore is how to unite these models, from bot…
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@xiki-tempula I am trying to use the xtb-torsiondrive interface and I'm having some issues/questions:
- The correct version of the torsiondrive only seems to be available in a specific branch of y…
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My goal is to use `psi4` for a mixed QM/MM simulation (mechanical and electrostatic embedding). I am aware of a previous issue (https://github.com/psi4/psi4/issues/341), however, I have a MD engine at…
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I'm looking for a way to get the electrostatic field at a list of specific provided points in QUICK. This would be something equivalent to the GRID_ESP option in Psi4 https://psicode.org/psi4manual/ma…
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timedelta64 mod and divmod do not support numeric other. floordiv behaves as expected:
```
td = pd.Timedelta(3456789)
td64 = td.to_timedelta64()
>>> divmod(td64, 2)
numpy.core._exceptions.UF…
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Currently the regression target is the total energy of each (molecule, configuration) pair, including the prediction of a geometry-independent per-molecule offset and prediction of geometry-dependent …
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### Solution to issue cannot be found in the documentation.
- [X] I checked the documentation.
### Issue
Existing AmberTools 23 binaries (or at least `antechamber`) crash on macOS 13 where they wou…
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These are parameter splits I added based on my [2D k vs equilibrium value dashboard](https://github.com/ntBre/lipoma/blob/master/twod.py). The refitting files can be found [here](https://github.com/nt…
ntBre updated
7 months ago
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**Summary**
Add new namespace "elements" with tables/maps and functions accessing them for a variety of mappings related to chemical elements and their properties like atomic number, atomic mass, c…
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A python script needs to be written that follows all the steps laid out here, but with CHARMM as the MD systemhttps://manual.gromacs.org/current/user-guide/flow.html