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In the volume solver, should all be operating normally (under critical point, two volume roots found etc), the gibbs free energies of the phases are checked, and the phase that minimises gibbs is retu…
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Hello @CalebBell,
I am (still) trying to determine the power required to compress hydrogen isothermally to 350 bar. I tried using the `PR` and `SRK` equations of state but both yield *way* too low …
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Error message:
```
.../xpsi/Photosphere.pyc in integrate(self, energies, threads)
322
323 if self._hot is not None:
--> 324 self._signal = self._hot.integrate…
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### Bug summary
When I was calculating my protein-ligand complex, an error occurred during the processs
### Terminal output
```bash
File "/home/yxp212121/yxp/amber20/miniconda/bin/gmx_MMPBSA",…
WXYWD updated
2 years ago
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Hi, I am trying to fit a UF2 model for SiC, based on Formation energies and forces, the dataset generated by annealing MD calculation 200~ snapshot configurations.
Here is the splines curve I got for…
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Hello, I have installed CREST and xTB for pKa calculation.
Following the method in the paper(https://pubs.acs.org/doi/10.1021/acs.jpca.1c03463) and its supporting information, I got the correct pKa(b…
ik160 updated
2 years ago
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Currently the OCC/DFOCC page of the docs makes no mention of frozen core.
DFOCC seems to default to all-electron, but _does_ seem to run with `set freeze_core true`.
OCC throws a RuntimeError, and c…
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Dear all,
I discover this important community that I want to join. But I see with some major troubles that the main git server is github that belongs to Microsoft and is the subject of a legal acti…
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Hi
I have a trouble with training a model for the S2EF task. S2EF datasets were downloaded and processed by
`python scripts/download_data.py --task s2ef –split 200k --get-edges --ref-energy --num-…
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dear shankar :
In my system a H3O+ adsorbed on a slab, mu=-0.12642 (U=-1V vs SHE)
* deltaGcpm= Gsol(H3O+/slab) - Gsol(slab) - Gsol(H2O)-Gsol(H+)
in which Gsol(H+) =(1/2) G(H2(g)) at SHE conditio…