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I am thinking that we might want to add more flexibility at the level above analysing the RDF itself. Ie, should we allow custom functions to calculate shells that don't rely on the RDF?
This woul…
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Hi!
This toolkit looks amazing!
I have seen that simmilar issues have already been reported, but to support the quicker solvation of the problem I make a new issue.
I have tried to go through th…
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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…
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Hello:
Outstanding work. Congratulations on your publications!
If you have not seen, I would like to direct your attention to the
[https://github.com/grimme-lab/xtb/releases/tag/v6.7.0](url)
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I'm getting different solvation energies for water by using the xtb commandline interface and python interface.
Input:
```
3 …
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Hello,
I am unable to build VASP 6.2.0 with VASPSol and GPU support. Everything seems to compile successfully, but at the linking stage I get this error:
mpif90 -mkl=sequential -lstdc++ -o vas…
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With #30 merged the next step in this direction is to go for PCM (and maybe EFP)?
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Hello,
I am running the MELD tutorial with alanine dipeptide in implicit solvent, but when I go to extract my trajectories with:
`extract_trajectory extract_traj_dcd --replica 0 test.dcd`
I g…
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Currently we have a mismatch where we have some details about how solvation happens in the SolvationSettings and some in SolventComponent.
My proposal is that **anything that defines the molecular …
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I am using the following versions of Intel OneAPI compilers:
Compilers 2022.1.0
MPI 2021.6.0
MKL 2022.1.0
When running "make all", I get the following error:
```
solvation.o: In function `pot_lp…