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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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### Question
Dear all,
I hope to use click data on the scatter plot to control the input of another figure. I can use the control component to achieve the function of control the figure. I am als…
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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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### Issue summary
Docking simulation was performed using vina and gnina, respectively.
Next, we calculated the RMSD of the template and simulation results using the TOOL provided by “The Yang Zhan…
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Hello!
Thank you very much for the tutorial on the topology builder.
Is it possible to generate a periodic graphene oxide topology for molecular dynamics
simulation or can only a finite to…
yel21 updated
2 months ago
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Defect Description:
The Simulation page of "Fluorescence Quenching and Stern-Volmer Plot: Estimation of the Quenching Constant from Stern-Volmer Plot" experiment of this lab, When the cuvette is movi…
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Defect Description:
The Simulation page of "Fluorescence Quenching and Stern-Volmer Plot: Estimation of the Quenching Constant from Stern-Volmer Plot" experiment of this lab, the facing of the clock …