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# wenyanbo @ WendeMacBook-Pro in ~/Schrodinger/test4 [14:58:33]
$ lightdock3_setup.py 6LU7_prep.pdb EM.pdb -s 20 -g 40
[lightdock3_setup] INFO: Reading structure from 6LU7_prep.pdb PDB file...
[p…
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Hi,
I don't know to interpret the gaussian term of the score function.
- What is the difference between the two Gaussian terms?
- How did you determine the constants of the gaussian function?
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> What application are you using?
Other / Not sure
> Describe the problem.
I need a public facing website to post new Detail Sheets.Files are located at the following location:
\\coacd.org\dfs\T…
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Just for the record, I wanted to point out (so I don't lose the info) that SMIRNOFF force fields currently result in very large file sizes when written to AMBER format for systems comprised of large n…
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See relevant discussions in
https://github.com/pyscf/pyscf/issues/983
https://github.com/dftd4/dftd4/issues/107
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One approach is in Speck: http://wwwtyro.github.io/speck/
The shaders include AO and depth of field, along with a few options.
https://github.com/wwwtyro/speck
![render-2](https://user-images.g…
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It would be nice if the developers write an alchemlyb tutorial in google colab using a simple ligand/protein complex example.
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Consider the current constructor:
```python3
class System(BaseModel):
"""The OpenFF System object."""
topology: Union[Topology, OpenMMTopology]
forcefield: Union[ForceField, Param…
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Hello all,
I'm having trouble forming my pandas data frame using the Amber parser in alchemlyb. I'm still new to python programming and I'm not sure where I might have done wrong in the python scri…