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Hi @yury-lysogorskiy
I am currently exploring to use the PACE framework to predict the thermal conductivity of AlGaN alloys using the Green-Kubo method (by performing equilibrium molecular dynamic…
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**Submitting author:** @pw0908 (Pierre Walker)
**Repository:** https://github.com/bbye98/mdcraft
**Branch with paper.md** (empty if default branch): main
**Version:** v1.1.0
**Editor:** @srmnitc
**Rev…
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[GROMACS tutorial](http://www.mdtutorials.com/gmx/complex/01_pdb2gmx.html )
[GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design](https://doi.org/10.1021/acs.jcim.2c0004…
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Hello, I will be conducting molecular dynamics for several protein-ligand complexes. Is it possible to calculate the interaction energy between the protein and the ligand for individual simulation ste…
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### Details
Running molecular dynamics simulations of Ti(0001) surface under NVT ensemble using Abacus software. The total timestep is set to 500 steps, but the simulation unexpectedly terminates aft…
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# Problem
Given a set of 3D points (particles) and a radius, for every particle find all particles within a sphere of the given radius.
Of note:
- Finding extra particles outside of the sphere…
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### 🎮 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…
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**Submitting author:** @IonRepo (Claudio Cazorla)
**Repository:** https://github.com/IonRepo/IonDiff
**Branch with paper.md** (empty if default branch): main
**Version:** v1.0.0
**Editor:** @rkurchin
…
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I was trying to use the Google colab based Notebook "Making it Rain" to perform molecular dynamics simulation of one of my proteins with the small molecule inhibitor. But I am getting issues in te fol…
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## New Use Case
Aspect | Detail
------------ | -------------
Summary | C1997 (Platforms providing web-access to molecular level tools for guiding systems level modelling)
Usecase Group | Molec…