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## Environment Information
Open Babel version:3.1.1
Operating system and version: centos7
## Expected Behavior
Command: obabel -imol2 mol2/fda370.mol2 -opdbqt -O fda370_3d.pdbqt --gen3D 1 …
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Extend ATD's [Finance and Purchasing](https://github.com/cityofaustin/atd-data-tech/issues/2903#) app to provide reporting on Arterial Management's material inventory and order tracking.
## Chall…
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![image](https://user-images.githubusercontent.com/26663737/27196163-6ae6ddd2-51d7-11e7-86ed-bc5df4bf08b7.png)
**Figura 1: Gráfico RMSD (A) vs Frames.** Alineamiento y posterior obtención del RSM…
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Currently, the DAG in `replex.py` does not seem to implement the REXEE workflow implemented in `ensemble_md`. Specifically, in the `ensemble_md` implementation, the workflow of a REXEE simulation is a…
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I would like to know with there is a way for me to add two new features to GOMC code in order to properly simulate the system I am working with. These features would be: 1) Improper energy calculation…
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Separating the observation in [this comment](https://github.com/openforcefield/openforcefield/issues/310#issuecomment-498221565).
## Goal
It would be ideal to maintain a 1-to-1 correspondence betw…
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@mrshirts @jpotoff @msoroush
> For polar molecules, do the authors anticipate that the GCMC-MBAR
approach will be capable of parametrizing the electrostatic charges with
a similar efficiency as …
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While running tests locally with FlipMove everything seems to work perfectly. Though when deploying to a production environment, Flipmove seems to break the container it's supposed to render. The erro…
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In `/input/kinetics/libraries/Surface/CPOX_Pt/Deutschmann2006_adjusted`
we have
```
entry(
index = 30,
label = "H2OX + OX HOX + HOX",
kinetics = SurfaceArrhenius(
A=(1.0…
rwest updated
2 years ago
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This feature will allow users to limit the number of items to show and add a show more button. There’s no AJAX needed for that, just hide with CSS. For example, we have 50 items, and we only want to s…