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### Icon name
shields
### Use cases
I have a use case to use the shield icon. But i want to stress multiple shields.
### Design ideas
Just doubkle the path with some offset. Unfortunatly this is …
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Hi,
I've been trying to run QCG calculations for a small organic molecule using CREST 3.0., but I keep encountering the trial MTD convergence error (after the "quantum cluster growth: GROW" part), re…
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The 3D optimized file (MOL, XYZ, PDB) needs to be passed on to CREST to create protonized molecules [M+H]+
CREST itself requires XYZ files as input (best option) or SDF/MOL files (also OK).
So i…
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I put the system with 86 atoms ,330 electrons on NCI mode via using implicit solvation model ALPB in methanol solvent conformational search with the following Slurm job script.
#!/bin/sh
#SBATCH --j…
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**Staphylon**
Def.: anatomical point of cranium; the most aboral point of the horizontal part of the palate in the median plane
Data_ref.: ISBN: 9780873659505
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Hi everyone,
I'm conducting Solvation Free Energy calculations using QCG for several macromolecules in 100 solvent molecules. I'm curious if it's feasible to employ the GFN-FF method for the Final Ge…
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### Expected behavior
According `readme_English.txt` to compile *Polygon Crest* (`ysgebl`) *under Linux* I should do next:
> If you extract the files as:
>
> ```
> +--(Home Directory)
> …
ghost updated
2 years ago
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Version 2.6.1
Enums are currently being listed inline in the swagger output, causing enums to be generated as inner class. They should be referenced via `"$ref"` like classes are. Attached are two …
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Hello, I have tried to run crest using funsies:
```python
"""Generate a single conformer from a SMILES string."""
from __future__ import annotations
import argparse
import funsies as f
from …
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Hi,
I carried out a test to compare the results of Conformational Sampling between versions 2.12 and 3.01 of CREST. In this test, the calculation is performed sequentially on models of linear alkan…