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**Submitting author:** @awvwgk (Sebastian Ehlert)
**Repository:** https://github.com/dftd3/simple-dftd3
**Branch with paper.md** (empty if default branch): joss
**Version:** v1.1.0
**Editor:** @zhubon…
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### Email (Optional)
ajhoff29@mit.edu
### Problem
I would like to be able to add a dispersion/van der Waals correction to the pre-trained CHGNet model. A similar option is available in the MACE-MP-…
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The Grimme group has released an updated and re-parameterized version of their dispersion correction, [DFT-D4](https://github.com/dftd4/dftd4). Would it be possible to add this new parameterization to…
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From the paper "Tsunami propagation over varying water depths" of Taemin Ha and Yong-Sik Cho.
First implement the simpler formula
![image](https://user-images.githubusercontent.com/3409401/4388341…
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As of commit b27e4f9fb5fc3e33a93f4798194415d899b33511, I was able to run DFTD3 calculations after I install dftd3 via
```
conda install simple-dftd3 dftd3-python -c conda-forge
```
but after commi…
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My question is whether the energy computed using the NonbondedForce should differ when using 1) LJPME or 2) PME with dispersion corrections included.
When computing the energy for a single frame us…
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Hi! Is there any option to set a specific isotope? In my case I'm interested in gallium-68.
Also, is it possible to add the Grimme's dispersion correction to the B3LYP functional?
Thanks!
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### Background
The `scan` functional in ABACUS is just the `MGGA_X_SCAN+MGGA_C_SCAN` version in LibXC, which is the original version of SCAN. and which exhibits undesirable numerical problems that …
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Hi,
we just merged an OpenMM pull request that disables the analytic dispersion correction in all LJ parameters coming from CHARMM force fields; https://github.com/openmm/openmm/pull/2359.
Amon…
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I just realized we could include the [anisotropic long-range dispersion correction](http://pubs.acs.org/doi/abs/10.1021/jp0735987) in a very simple and inexpensive way via HMC: When we run the dynamic…