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I'm working on a waterfall and the generated fluid surface is aggressively sticking to nearby surfaces and it's affecting the look of the simulation.
Is there a setting anywhere that will affect ho…
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I was using `optking` to generate a torsion scan. Many of the structures generated didn't converge and even the ones that did converge didn't look quite right. Here is a script I used:
```python
#…
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## Bug Report
### Expected behavior:
'Excavator' Ice Harvesting Drone should be 254m/s
### Actual behavior:
pyfa shows 'Excavator' Ice Harvesting Drone 310m/s
### Detailed steps to re…
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To reproduce:
1. On the phase changes screen, choose Water
2. Perform one full cycle of the the pump
3. The temperature rises dramatically (from 157 K up to ~300 or 400K)
The amount of tempera…
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As I'm working with natural glycans, I need to generate 3D coordinates of molecules containing up to 200 non-hydrogen atoms. However, both 3D structure generation algorithms (default and ETKDG) are no…
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@peastman and I discussed the potential for implementing something like the CHARMM [BLOCK](https://www.charmm.org/charmm/documentation/by-version/c40b1/params/doc/block/) facility for OpenMM to make i…
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> This demo is misses an important point. Consider carbon monoxide. Oxygen is more electronegative than carbon. Which way does the dipole point? This seems clear based on your demo. But what if you…
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J = joins current line to next line
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There seems to be something off with how the files are being parsed when multiple files are parsed with the Gaussian parser. Here are some tests I did
```
from cclib.parser import Gaussian
from numpy…