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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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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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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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To perform thermodynamic integration between the classical and quantum partition functions, mulitple path integral molecular dynamics simulations should be performed for which the masses of the atoms …
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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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https://github.com/torchmd/torchmd/blob/78063fb38ec0cff366a7d42361947e62efe8112d/torchmd/wrapper.py#L4C1-L30C59
I am using TorchMD to run molecular dynamics simulations. I have a question regarding t…
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# Abstract
VQE is the quantum algorithm that is commonly used in the electronic structure simulations on the quantum computer.
Usually during the whole algorithm the circuit that constructs the wa…
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https://arxiv.org/abs/1911.02792
kntkb updated
2 years ago
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Files from https://acs.figshare.com/articles/dataset/Small_Molecule_Solvation_Free_Energy_Enhanced_Conformational_Sampling_Using_Expanded_Ensemble_Molecular_Dynamics_Simulation/2615170 have some issue…
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eOn depends on the assumption that all the external potentials (and some of the output writers) use the same definition of PBCs for wrapping. However, this is not always true.
After discussions wi…