-
There is an idea by Zach to add more complex canopy chemistry and related processes (e.g., CRFs, soil processes, etc.) to canopy-app by use of python-based surrogate/ML tools to avoid computational sl…
-
Dear Dr. Ragnar Bjornsson:
I am a PhD student in Theoretical Chemistry, and I would like to follow your program to provide an interface to OpenMM for our group's own QM program, but I don't want to w…
-
Improve exploration of the configurational space via parallel tempering. A good introduction
```
Earl, David J., and Michael W. Deem.
"Parallel tempering: Theory, applications, and new perspective…
-
### Enter calculator name -
CAS (Computer Algebra System) Calculator
### Describe calculator functionality -
A CAS Calculator performs symbolic mathematical operations, enabling tasks like simp…
-
**Is your feature request related to a problem? Please describe.**
The use of wavy wedge bonds may create some confusion when compared to the actual dashed 'down' stereochemistry bonds:
![image](htt…
-
nglview and nglviewer natively support multiple crd and trajectory formats. The viewer in Galaxy only supports PDB. Mol2, SDF and Gro are supported datatypes for cheminformatics and computational chem…
-
The main inputs required by EOMEE are the electron integrals and density matrices.
We should add some functions to get them from other quantum chemistry packages. For example, the electron integra…
-
I don't love the way the first gender example uses the buttons while the rest show useful pairs. Should we
1. Break it into two chunks?
2. Remove it?
3. Add more than two examples to this area?
-
```
{
"title": "Aggregated Computational Toxicology Online Resource",
"notes": "This resource is a link to the ACToR (Aggregated Computational Toxicology Online Resource) website by EPA, where da…
-
### Team Name:
QuantumLegion
### Project Description:
The usual method to simulate quantum evolution in quantum systems is using the Trotter expansion. However, this usually requires circui…