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On WSL2 Debian, with Cuda 12.4 and Boost 1.84:
~/Vina-GPU-2.1/AutoDock-Vina-GPU-2.1$ make source
gcc -o AutoDock-Vina-GPU-2-1 -I/usr/local/boost_1_84_0 -I/usr/local/boost_1_84_0/boost -I/home/shi…
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SPICE 2 is close to finished, which means this is a good time to discuss possible additions for version 3. Here are some ideas to get things started.
- **Nonbonded interactions between amino acids…
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For the paper #147 it would be very beneficial to demonstrate that GromacsWrapper has been used elsewhere, especially in software or work that can be cited.
Please add to this issue any citation fo…
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Failure in using GAMESS to obtain a correct structure of BeCl2 after optimization
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```
In as much detail as possible, please describe what you would like to see.
1. Navigate to the gallery.
2. I would like to see, in parentheses, counts for the number of explorations
in each categ…
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reported by: @CloudyLex
```
Title:
Surface chemistry in the interstellar medium. II. H2 formation on dust with random temperature fluctuations
Authors:
Bron, Emeric; Le Bourlot, Jacques; Le Petit…
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大家可以简要介绍一下自己，包括工作地点，经验，行业和领域，一个例子是：
```
我是 suredream，坐标旧金山，8年学界经验，三年工业界经验，geospatial modeling cv dl mlops
我可以担任 host 的角色，想要提请 review 的 notebook 在这里：，最近几周的时间都比较方便/大概几周后比较有时间。
我可以担任 facilitator 的角…
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https://arxiv.org/abs/1610.02415v1
Directly related to #52 and #53. Somewhat related to #45, #55, and #56. This preprint examines an autoencoder-based method for representing molecules with continuou…
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This is an interesting article that describes a well-engineered, robust/reproducible, and very accessible (Jupyter notebooks) Poisson-Boltzmann solver. The authors have done an excellent job describin…
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In email conversation, @bknaepen said his curriculum included Monte Carlo, a topic we've not covered in numerical-mooc. Recently, I talked with @afeiguin (Adrian) who teaches a computational physics c…