-
Are we ready to start submitting calculations? We have three molecule collections ready (solvated amino acids, dipeptides, and DES370K). We have agreement on the level of theory to use and what quan…
-
First, sorry for asking really basic questions about DFTK and DFT. I am super thankful for any help, and I'd understand if you'd prefer to just close the issue and let me figure it out on my own.
I…
-
Hello, Shankar,
I am a beginner and do not understand the meaning of some simple parameters. I am eager for your help.
At the end of the total calculation, values for various energies are displayed,…
-
Thanks for the work on this!
We are bit in a dead-lock now, since there exists 3 different libraries which all say do the same thing? :)
So which one should we support :)
- the original dftd3 i…
-
Each time I've tried to get your Utilities mod working on a server, it doesn't work. The mod loads up no problem on client. I've tried just including Utilities and just its dependency mods to see, and…
-
Team Name: edelweiss
@jeungrac @jyryu98 @Eyuel-E
Project Description:
Variational Quantum Eigensolvers (VQE) for calculating ground state energies of molecules are one of the major applicatio…
-
### Team Name: edelweiss
@jeungrac @jyryu98 @Eyuel-E
### Project Description:
Variational Quantum Eigensolvers (VQE) for calculating ground state energies of molecules are one of the major appli…
-
First of all, I want to thank the developer for the excellent app. KeePassium makes it easy to switch from 1Password and the price is reasonable.
**Description**
I am using pCloud to sync my KeePa…
-
We're using a RBFE protocol ([link](https://github.com/cole-group/QUBE-SOMD-paper)) which I think is based on [your files here](https://github.com/michellab/BioSimSpace/tree/devel/nodes/playground).
…
-
In this thread:
https://groups.google.com/g/sympy/c/pUSQbkZm9rc/m/QWYIm_0YAwAJ?utm_medium=email&utm_source=footer
Peter reports:
> As to the speed of the new terms, I simply tried it, using t…