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This issue is to keep a record of spec changes/questions to make as I find them.
* GBSA model: `radius_units` should be `radius_unit` to match up with other `_unit` fields in the spec (and because …
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Polygon is supported in OpenAttestation, but homestead is a hardcode in config of OpenCerts.
so the Polygon Mainnet is not supported in opencerts, right?
https://github.com/OpenCerts/opencerts-f…
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already on the way :)
- only one POM
- build.sh
- README.md
- platform handbook (add to Section 6.3)
impl.impl/impl.model
-> README.md
-> platform handbook (Section 6.4)
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Since virtual sites can have vdw and/or electrostatic interactions, it's not clear how their interactions should be stored in a list of potential handlers.
The electrostatics handler (after #200) …
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Does not find entry node. Not detected by regression tests as Jenkins is not allowed to access VDW UMATI.
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I don't know why the molecules in the red box don't align together, they only differ on the NH and O atom
![image](https://user-images.githubusercontent.com/115772938/195770342-6450ee28-b881-4b15-b74…
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Hi there,
While generating the ligand topology (parameters), I am getting the following error for the RNA-drug complex (6XB7).
Could you please advise on this matter ?
Thank for your help.
…
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After discovery meeting on 6/29. Talked to Brian V. and Ronnie about which fields they think they need in this new report page. Since had already prototyped a page in the Test environment, I was going…
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Bayly's 1993 article on RESP gives hyperbolic restrain as shown below (eq. 10). In `resp/espfit.py` there is a function `restraint`, which adds `resp_a/np.sqrt(q[i]**2 + resp_b**2) * num_conformers` t…
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Attached a minimal FB input for reproducing the case. I can optimize `scale14` in regular vdW non-bonded FF (Sage) but not with the DoubleExponential functional form. Edit: The gradient is always zero…