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Hello, I would like to ask if this file can be used for peptide self-assembly.What do I have to do if I want to use the GPU version.
Thank you for your answer
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[Periodic boundary conditions](https://en.wikipedia.org/wiki/Periodic_boundary_conditions) could be a valuable extension of the existing `geo::algorithm::euclidean_distance` functionality. I am happy …
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### Motivation
The current version of the workflow uses CP2K to calculate the vibrational modes and FTIR and Raman spectra of a material. Unfortunately, it does not allow this calculation to be res…
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I have modified the test [simulation](https://github.com/openmm/openmm-torch/blob/master/tutorials/openmm-torch-nnpops.ipynb) of alanine dipeptide for a box of TIP3P water using the ANI1ccx model. I w…
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+ Buat peta topik riset bidang yang akan ditekuni dan sebaiknya lebih dari tiga sehingga dapat dicari irisannya.
+ Gunakan fitur [Mindmap dari Mermaid](https://mermaid.js.org/syntax/mindmap.html) unt…
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2012 Cahill: "Of the four main phospholipids in membranes, threephosphatidylethanolamine (PE), phosphatidylcholine (PC), and sphingomyelin (SM)—are neutral, and one, phosphatidylserine (PS), is negati…
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Hello!
I'm using JAX to implement MCMC on a 2D Ising lattice. I need to be able to compute things like 1.0 - x for very small x,
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> Eq. 7 and 8 are written as indefinite integrals, but they not useful in this form. Eq. 8 is used to construct Eq. 10, where it becomes a definite integral. It would be simpler to write them as defin…
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Just a high-level outline of what I think would be useful to cover based on Leticia's notebooks and how I use Julia. We definitely should get more specific with the layout and who teaches what, but fo…
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Hello
I want to simulate the included dataset using the BAMBOO force field. I compile the bamboo LAMMPS version with CUDA 12.1.1 and PyTorch 2.1.2. I am on a cluster with a variety of different GPU…