-
I'm interested in understanding how the topology files are made.
I have gone through the tutorial and the tutorial.bin would extract to a number of legs.
For example, for FXR_12-FXR_74/protein/lambd…
-
Hello! This is a very cool project!
I have a few questions related to using `jax-md` for condensed matter MD, in particular related to computing the stress. I'll give some context below, feel free …
-
I am a new user to MatRad and I have a question which I cant find the info on the internet.
I would like to know how matRad determine the range and peak position of the proton beam for a particular e…
-
Hi, I'm pretty new to Julia and DFTK but I was hoping to use DFTK for orbital-free benchmarking. I scanned through the documentation but wasn't sure if it had what I wanted.
After getting the resu…
-
**Is your feature request related to a problem? Please describe.**
I'm always frustrated with how to explain the result calculated by free energy perturbation to pharmaceutical chemists. As free ener…
kexul updated
3 years ago
-
### Preflight Checklist
- [X] I have read the [Contributing Guidelines](https://github.com/electron/electron/blob/master/CONTRIBUTING.md) for this project.
- [X] I agree to follow the [Code of Con…
-
TODO list:
- [x] Add energy parameters in `SystemData`
- [x] Calculate energy parameters in `PotentialHydrodynamics`
- [x] Output parameters in `GSDUtil`
- [x] Load data in python analysis (indivi…
-
### 路由地址
```routes
/acs/journal/:id
```
### 完整路由地址
```fullroutes
/acs/journal/accacs
/acs/journal/jacsat
```
### 相关文档
https://docs.rsshub.app/journal.html#american-chemistry-so…
-
I used Psi4 to calculate the energy of molecules in Conformer Benchmark dataset ( https://github.com/ghutchis/conformer-benchmark/ 702 molecules, each molecule has about 10 conformations).
I tried …
-
I can see that in the Quasi-Harmonic Approximation job, there is no structure minimisation done for each of the strained structures, which gives wrong displacement fields. I did a small calculation in…