-
# Contribute content
## Contributor/requester
> Contact information about the person contributing/requesting the data. Used for communication purposes.
**Name**: Josh Vita
**Email**: vita…
jvita updated
11 months ago
-
I just learned that in the group of Titus they are also working on PathSampling schemes and they seem to have a useable Python interface for Gromaces 5.1 which will be available soon.
Also they have …
-
### 🎮 Game Request
Verlet integration is a numerical method used to integrate Newton’s equations of motion. It is frequently used to calculate trajectories of particles in molecular dynamics simula…
-
**Submitting author:** @micahgale (Micah D. Gale)
**Repository:** https://github.com/idaholab/MontePy
**Branch with paper.md** (empty if default branch): joss_submit
**Version:** v0.2.7
**Editor:** @k…
-
125w system with case2 fixed, 15ps sub-trajectory. Wrong results. Don't know why
Fig. 3, 4, 5 seem all wrong. The solid and dashed data are overlapped. Still debugging where is the prob…
-
I redid the calculations for the exact solution and did a simple test case with 600000 fake samples in 4 TIS ensembles and using pymbar and my formula to compute the `f_k` "free_energies" of the ensem…
-
@liamhuber, as we have just discussed please find below a sketch of the envisioned storage concept. The main idea is to have two databases/stores, one for the nodes, macros, workflows (left side) and …
JNmpi updated
3 months ago
-
I was recently trying to analyze a series of MD simulation trajectories using the MSMBuilder and I encountered the following problems:
1) how can I obtain the representative structures of the micr…
-
It would be good to have some fleshed out use cases to understand what this file format will (and won't!) support. Here's a brainstormed list that probably reflects my biases:
Biomolecular
- A protei…
-
#### Description:
When analyzing molecular dynamics trajectories to calculate the Lindemann index, it's essential to manage memory efficiently, especially for large datasets. Currently, the process o…