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Given we have an entropy call, it seems relatively trivial now to add a Gibbs free energy call to the EOS base class that automatically converts between potentials.
$$G(\rho, T) = \varepsilon(\rho,…
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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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I have defined a CustomNonbondedForce to calculate the non-bonding force between LIPF6 and EMC, but the original non-bonding force in the system needs to be deleted. I use nbforce.addException(i,j,0.0…
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If you create a mol from an sdf generated by mk_export, it has only the property 'meeko' which contains a dictionary of docking information ('is_sidechain', 'free_energy', etc) formatted as a string. …
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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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Files from https://acs.figshare.com/articles/dataset/Small_Molecule_Solvation_Free_Energy_Enhanced_Conformational_Sampling_Using_Expanded_Ensemble_Molecular_Dynamics_Simulation/2615170 have some issue…
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Related to #191
Updates include:
- [x] #210
- [x] #220
- #245
- [x] #271
- [x] Screenshots
- [x] Inter-molecular forces are ignored (purely hard sphere)
- [x] Fix typo: "The Energy and Ki…