-
Hi, I found two problems when performing molecular dynamics simulations using MACE-OPENMM.
1. Multiple GPU cards can be applied without error. But there is only one GPU card running the operation.
2…
-
At the moment, we can only take ranges with a step of 1, but it would be useful to reduce sets by taking steps of e.g. 10, 100 or 100.
Perhaps, we could extend the syntax to include something like …
-
[H5MD](http://nongnu.org/h5md/h5md.html) is a specification for an output format used for storing results from molecular dynamics simulations. It describes the layout (groups/datasets and attributes) …
-
Hello
I'm new to molecular dynamics simulation. Maybe this problem will be a little superficial ~~I'm having some confusion about "noslab zneutr" enables fix conp to run a "doubled cell" simulation…
-
## New Use Case
Aspect | Detail
------------ | -------------
Summary | C1997 (Platforms providing web-access to molecular level tools for guiding systems level modelling)
Usecase Group | Molec…
-
**Submitting author:** @rprat-pro (Raphaël Prat)
**Repository:** https://github.com/Collab4exaNBody/exaDEM
**Branch with paper.md** (empty if default branch): joss_paper
**Version:** v1.0.0
**Editor:*…
-
# Question : Create a script that monitors and optimizes the performance of a quantum-inspired quantum molecular dynamics simulation for quantum materials research.
Path to create the file : `svvNwE/…
-
```
Purpose of the feature: algoritmo para implementar + medir
Expected Difficulty: 1/10
1.- EP Embarrassingly Parallel
2.- N-Body simulation
3.- MD Molecular Dynamics
4.- Helmholtz-Jacobi
```
Or…
-
The file format should support common input and output for these applications:
At minimum:
1. Molecular dynamics: simulation (OpenMM, DESMOND, etc.) and analysis packages (MDTraj, PyTraj, etc.)
2. Qu…
-
This issue is to discuss the possibility of adding path integral methods to the already existing classical MD / MC framework. Quantum-classical isomorphism enables mapping of the thermodynamics of a …