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Hi!
I converted a mol2 file (with partial charges) to pdbqt file using meeko. It works, but partial charges are different than mol2 file. When I use openbabel to perform the file convertion, the par…
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User story: I am a power user who wants to use RESP (or my ML model) to calculate partial charges for my ligands, how can I make sure these charges are used in simulations? The current guide shows how…
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## Environment Information
Open Babel version: 3.1.0
## Expected Behavior
I expected and assumed that by generating partial charges using the Gasteiger method for a specific conformation …
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**Description**
I was looking to see if @IAlibay's desired workflow in #1059 could be accomplished by creating two separate interchanges and then combining them to get a single interchange with dif…
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Consider a case in which a water `Molecule` has arbitrary partial charges and is fed to a well-defined SMIRNOFF force field for 4-site water (in atoms have charges defined by a `LibraryCharges` and `V…
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Hello @hesther, thank you for this nice tool!
I would like to try ML-based charges, but it doesn't work for me:
```
752 if train_args.features_scaling != predict_args.features_scaling:
753 …
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Hi,
Is it possible to apply partial charges on atoms in composer?
For example in transition states you would use δ+ or δ-.
Thank you.
Carl
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The OpenFF Toolkit/Interchange has/had long-standing implementations of hierarchical charge assignment, in particular that charges are assigned from methods in the following order
1. Look for mol…
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With the current setup in `openfe` every time a molecule gets loaded with user-set partial charges the user receives a warning `Partial charges have been provided, these will preferentially be used in…