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Dear Xtb develepers,
I am one of your users. I am trying to obtain the G value between two interacting molecules using implicit solvent. I have some doubts regarding the calculation of the harmon…
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Dear openmmtools team,
I am trying to calculate the hydration free energy of pyrene molecule in a water/DMSO mixture and obtain nonphysical results.
Here is a brief description of what was done:…
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Hello,
I am looking for an impurity solver which can compute the free energy.
If there is such a solver, I will make it possible that DCore calls that solver.
Best regards,
Mitsuaki Kawamura
…
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Could be nice to have a graphic for comparing free energies, like this:
![image](https://user-images.githubusercontent.com/18635705/60629788-2ec08d80-9dc5-11e9-8d48-e621d9674354.png)
One thing tha…
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Technology to calculate Free energy of system.
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Original issue reported on code.google.com by `Dmitry.Dudalov@gmail.com` on 17 Aug 2010 at 7:11
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Related to #191
Updates include:
- [ ] #210
- [ ] #220
- [ ] #245
- [ ] #271
- [ ] Screenshots
- [ ] Inter-molecular forces are ignored (purely hard sphere)
- [ ] Fix typo: "The Energy …
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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…
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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…
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Perhaps I should reopen an issue and describe it [here](https://github.com/Gallicchio-Lab/AToM-OpenMM/issues/21#issuecomment-2212364700).
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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…