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Thank you so much for your rich and meaningful work!
In actually learning about this dataset, I came across some questions I would like to ask you, as follows:
Is it possible to give the initial str…
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Dear Sir,
I hope this message finds you well. I am planning to study the excited state dynamics of a system in three different pH environments. For this, I was thinking of preparing the initial sam…
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Hi Ruiqi,
I tried to do molecular dynamics simulations using your simulation.py example. I have several questions and I will appreciate it if you can show me the example input.
1. How to restart …
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Dear all,
I've encountered an issue while equilibrating liquid water simulations using the qTIP4P/F model in an NPT ensemble. I'm using the isotropic and sc-isotropic barostats in i-PI, with τ valu…
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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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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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It would be useful to have some repeatable performance benchmarks showing the expected runtime and scalability of the MACE architecture. The idea would be to use the PyTorch implementation available …
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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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Dear David,
I hope this message finds you well.
I am encountering problems while generating the combinatorial pharmacophore library. I have successfully acquired the super_pharmacophore.pml file…
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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…