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After experimenting with kakoune for 2 days, the things in my head start getting blurred. I read the `:doc`, github Wiki plus some stuff in the Net. However, I still have not found any documentation w…
m-kru updated
3 years ago
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Hi all,
This is more of a feasibility question for a new openmm feature.
I have been working on systematic coarse graining using the relative entropy, and one of the things we've found is that c…
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Thank you for this nice library!
I'm have a question re fixing 'broken' Mols by inferring the correct valences and charges that I was hoping `datamol` could fix for me.
If I load NAP structures …
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@mrshirts I am working on including the ability to use Basis Functions with the Mie potential. Could you look over the python code "basis_functions_Mie"? I believe I have this working for the internal…
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I have not expanded the bidentate family set much, because we still haven't worked out how to handle them in the thermo tree. Once we do, here are two families to add:
## DoubleBond_to_Bidentate:
…
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I needed to initiate a bond with a peripheral using "Just Works" bonding. This means no exchange of a PIN. I got it to work by simply grabbing the underlying BluetoothDevice and calling `createBond()`…
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**Is your feature request related to a problem? Please describe.**
We're looking at using Sage in relation to a project on electrolyte design for li-ion batteries. Currently the force field doesn't h…
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There should be a faster way to do the PBC completion. Subprocess call to GROMACS?
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The new [Amber `ff19SB` forcefield](https://chemrxiv.org/articles/ff19SB_Amino-Acid_Specific_Protein_Backbone_Parameters_Trained_Against_Quantum_Mechanics_Energy_Surfaces_in_Solution/8279681/1) was re…
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Running post-treatment reported a error mentioned above.