-
Hi,
it seems that the calculation of free energy could be improved. In particular, is not clear whether the symmetry number sigma is computed from the dynamical matrix or not. In any case the symmet…
-
Good thing I kept all my research work private, already deep q networks code stolen.
Feel free to contact me if needed in cloudsim scheduling and energy part, I have worked on reinforcement learnin…
-
This issue tracks ideas and suggestions for the FEC workflow being built using OpenFE and Alchemiscale. This assumes an input of a prepared and validated receptor along with prepared and state-enumera…
-
Currently we only support relative free energy calculations but absolute solvation free energy calculations are routinely carried out in the field with well described protocols.
@lohedges @ppxasjs…
-
At least some operations of the testing framework (https://github.com/libAtoms/testing-framework) lead to an error with the `free_energy` property, e.g.
```
File "/share/apps/ase/ase-local/2021-12…
-
Hello~
Thank you very much for sharing the code, which really helps me a lot.
But I find some problem when I use the code in
`RBM.ipynb`
```python
def free_energy(self,v):
vbias_term = …
-
Dear OpenMM team,
I am looking for a package/tutorial to do protein-protein binding free energies. I have found plenty of alchemical methods for protein-ligand but none for protein-protein. Any poi…
-
### Description
Calculates variables like entropy, enthalpy, and Gibbs free energy for chemical reactions.
### Screenshots
_No response_
### Checklist
- [X] I have checked the existing issues.
- …
-
Hello - I've been trying to obtain results in the format shown in the Espaloma paper in Figure 6. That is, the free energy values and the plots using the pretrained Espaloma model (which I imagine is …
-
Hello Capytaine community,
I have been working on quantifying the transmission (K_t) and reflection (K_r) coefficients of different wave energy converter architectures in Capytaine. These coefficie…