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**Is your feature request related to a problem? Please describe.**
Currently the C-API to add and remove a solvation model is rather limited. With the new ALPB model and parameters it is missing the …
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Dear openmm users and developers,
I am trying to use implicit solvation model with amber file format. Among HCT, OBC1, OBC2, GBn, and GBn2 models, I found out that there was something strange abou…
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**Describe the bug**
When running GFN2-xTB calculations with ALPB the energy does not converge to the zero-ion-strength limit.
**To Reproduce**
Try to run energy calculations with the Still kerne…
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**Is your feature request related to a problem? Please describe.**
The new xTB release features the COSMO solvation model, but the website doesn't have any documentation with regard to it (https://xt…
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It'd be good to have some notebooks on:
[ ] - k-grid choices (what they are, how to test)
[ ] - solvation (example inputs, differences between MPE and MPB)
Volunteers welcomed - @hthomas0 or Andr…
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Hi together,
I have noticed that application of both ALPB and GBSA solvation models resulted in different energies for the newest versions of tblite (the installed executable after building with me…
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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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Lee-Ping would like to be able to compute arbitrary solvation free energies for a molecule in another type of molecule.
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Dear Shankar
I encountered some doubts when using jdftx to calculate the band structure of two-dimensional graphene-like materials.
1. How are the weights of the parameters ‘kpoint‘ set? In othe…
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I am using pyscf (2.6.1) to calculate the HOMO and LUMO level with the solvation model. In the first calculation, the guessed structure is optimized, and the energy levels are acquired after the optim…