-
Hi,
when I use quickvina2 with the ligand ZINC000170910319 I receive the following:
$ qvina2 --config docking_conf_vina_1.txt
\###################################################################…
-
With the changes made in #3 and #4 would you be willing to make a new hackage release, so that we can properly fix the nix packages?
As you said in #3 you are not using this package actively anymor…
-
TLTR;
The creators of OSSU i hope that this request find you well.
**What is the problem of math education in general and how OSSU could contribute to fix this problem ?**
OSSU is providing a…
-
**Submitting author:** @MartinBeseda (Martin Beseda)
**Repository:** https://gitlab.com/MartinBeseda/sa-oo-vqe-qiskit.git
**Branch with paper.md** (empty if default branch):
**Version:** 1.1.0
**…
-
### Summary
We have partnered with [BioModels](https://www.ebi.ac.uk/biomodels/) at [EMBL-EBI](https://www.ebi.ac.uk/) (Hinxton) to explore potential ways to incorporate Ersilia's models into well-es…
-
### What institution are you from?
University of Washington
### Description of the problem
Sea-salt alkalinity was not appropriately considered in the calculation of heterogeneous acid-catalyzed …
-
**Submitting author:** @josh146 (Joshua Izaac)
**Repository:** https://github.com/PennyLaneAI/catalyst
**Branch with paper.md** (empty if default branch): joss-paper
**Version:** v0.7.0
**Editor:** @d…
-
Dear authors, thank you for your work.
I have been using Vina GPU with AutoDock Vina v.1.2.5. However, it seems that some of the functionalities in v.1.2.5 is not present in Vina GPU.
Especially o…
-
### Additional comment:
First of all, thank you very much @awvwgk for your development and maintenance of many packages for quantum chemistry and computational materials science!
Here I would like…
-
Can this be used for computation of chemistry biology? I do need it for my undergraduate project? Can you help me here?