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### Team Name:
MQS
### Project Description:
A quantum computing based pipeline for peptide folding and energy studies:
- Prediction of the torsion angles between amino acids of dipeptide…
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I just noticed a mismatch between OpenMM and espaloma on computing proper torsion potentials, at least when the torsion parameters come from `LegacyForceField` (currently unsure if this mismatch occur…
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-[x] I believe this to be a bug
![openbabel_ics](https://user-images.githubusercontent.com/19959249/47168595-486d8380-d2cf-11e8-9332-ff58cc8a92c3.png)
I am using AddBond() to add bonds betwe…
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I am planning to create a MolecularSystem class inheriting from BaseSystem. Its purpose will be to:
- Act as a superclass for AMBERSystem and any future CHARMM, GROMOS etc. style systems;
- Identify t…
khs26 updated
11 years ago
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Name: Kevin Drew
Email: kdrew@nyu.edu
Version: openbabel-2.3.0
OS: Mac and Linux
I noticed a small change in torsion angle degrees when I input gzmat formatted files (internal coordinates). I o…
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Hi there, I've been trying to parameterize ethanol molecule using qubekit but I keep getting this error:
**Qubekit-Version: 2.6.3** (PyPI, Sep.2019)
**Torsiondrive-Version: 0.9.5** (https://github.…
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This a list of elements or functional groups that we currently don't cover with smirnoff99Frosst. I'm not necessarily suggesting we "should" or need to include anything listed here. This is a list of …
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The `PDBMutator` currently only modifies amino acid residues at the specified positions for a given Protein Data Bank (PDB) id. Rather, we should have the ability to mutate any passed in sequence or s…
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I will sometimes get the error: 'AmberParm does not support all of the parameters defined in the input Structure'. But it's not clear what the issue is. Looking at the file _amberparm.py, it seems t…
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* Use antechamber + tleap to get some amber files
* Use mbuild + foyer + gaff-foyer to get some amber files
* Eyeball and compare the values
* Make two parmed structures [and commpare energies](htt…