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### Background
Can ABACUS perform Molecular Dynamics Simulation under certain restrictions?
### Describe the solution you'd like
please support it.
### Task list only for developers
- [ ] Notice …
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Using conda CREST `v3.0.2` on linux, the dynamics fails to run if `length` is set, while the same input runs dynamics with `v3.0.1`. Removing the `length` keyword allows the dynamics to run as expecte…
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Would someone please tell me if OpenMM can do something called Gaussian accelerated molecular dynamics? If yes, is this particularly difficult to set up/do? I am totally new to OpenMM so I'd like to…
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**Submitting author:** @gezelter (J. Daniel Gezelter)
**Repository:** https://github.com/OpenMD/OpenMD/
**Branch with paper.md** (empty if default branch):
**Version:** v3.1
**Editor:** @srmnitc
**Re…
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Can i install f90wrap without pip because there is no network in the cluster and it is under a personal account? I need to install QUIP and run LAMMPS for molecular dynamics simulation. @jameskermode
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MVFS, Feb 13, 2020
This issue has several parts, maybe we should open one issue for each but right
now I'm doing it all in one.
1.- Read ANI files and obtain system information, including multipl…
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**Describe the bug**
When running part 4: Molecular Dynamics with MACE, will be IndexError: too many indices for tensor of dimension 1.
**To Reproduce**
Steps to reproduce the behavior:
1. Go to…
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Could you consider adding this to the development roadmap? Integrating a PLUMED interface within the molecular dynamics simulation module of the MLAtom project would significantly enhance its sampling…
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### Details
The computational system is the Ti metal (001) surface containing 72 atoms, and molecular dynamics simulations were performed on it with a timestep of 500 steps and a frequency of 1 fs. T…
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http://www.wag.caltech.edu/publications/sup/pdf/275.pdf
It can be used to quickly optimize molecules.