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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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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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# 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://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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[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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# 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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Suggested by James Pino:
Something like a units.Model.to_molecules(vol=...) converter that can take a model in concentration units and quickly yield its molecular counts. This would be useful for…
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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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### 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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**Submitting author:** @espottesmith (Evan Spotte-Smith)
**Repository:** https://github.com/BlauGroup/RNMC
**Branch with paper.md** (empty if default branch):
**Version:** v1.0.0
**Editor:** Pending
…