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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:** 1.6
**Editor:** @rkurchin
**R…
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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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## New Use Case
Aspect | Detail
------------ | -------------
Summary | C1997 (Platforms providing web-access to molecular level tools for guiding systems level modelling)
Usecase Group | Molec…
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Hi,
I have been trying to obtain X-ray patterns from a molecular dynamics simulation: I want to generate the diffraction pattern for every snapshot obtained from the simulation, average the intensi…
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Hi,
Thanks for developing the package! Is there a more flexible way to use A3FE? I want to use my own prepared system (already solvated, minimized, equilibrated) . And, using the prepared prm and …
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**Summary**
As the title says
**Detailed Description**
According to the documentation: https://docs.lammps.org/Speed_gpu.html, FFT uses CPU to take advantage of MPI communication between proc…
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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…
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Velocity Verlet is the most used integration method and used in all/most molecular dynamics packages, physics simulations and games.
http://en.wikipedia.org/wiki/Verlet_integration#Velocity_Verlet
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is there a way to use PyChimera for clustering molecular dynamics simulation using dcd and psf files generated from NAMD?