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**Describe the solution you'd like**
Implement solvent accessible surface area (SASA) using an angular Lebedev-Laikov grid as described in "A quadrature formula for the sphere of the 131st algebraic …
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https://github.com/alex-l-m/tbmalt-qm9/blob/db9e36ae008cc927fd4a4b3dc169b0c66fe3be6d/tbmalt_run_individual.py#L120
Hi Alex, thank you very much for your repository.
I had a look of your example …
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Hi, I'm trying to reproduce the graphene example, however, I'm encountering the following error when running graphene-mobility.py
```
python graphene-mobility.py
-- loading reference calculation
…
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**Describe the bug**
When running `xtb POSCAR --opt --gfn 1` on the POSCAR below, the resulting converged structure has bond lengths that are roughly 2x as long as physically reasonable.
When doin…
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### Problem description
In **openbabel** Only one format is showing other `formats` are missing
![Screenshot_20230813-201216](https://github.com/termux/termux-packages/assets/104101867/847fb8d9-6…
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Hello,
I'm trying to use Fypp with CMake build system, and faced an issue.
Fypp currently can be used as `$ fypp src/Core/test.fpp src/Core/test.F90` which is nice, and simple.
But in a build…
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I compiled DFTB+ from the current master with openMP support. Running an energy calculation with the xTB Hamiltonian gave me virtual identical wall times of ~2 minutes for both 1 and 32 cores. I could…
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The GBSA method produces different energies if one uses ParamFile option or use hsd input in the dftb_in.hsd. The GFN2 parameters for water taken from [Grimme github](https://github.com/grimme-lab/gbs…
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Because of how central publishing is to the progress in science and academia, the website should include a section where it highlights new publications that build upon the good work of this fortran co…
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Dear Developers and Users,
I would like to compare the electronic parameters generated from various functionals. But I have ran into some errors in using both LDA and GGA functionals.
About cod…