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As discussed in #111 I'll list here some points I had (have) difficulty with when reading the manual, from the point of view of someone who is not an expert in molecular simulation. I'll update it alo…
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**Describe the bug**
I am reporting this first, there are 12 items in the list but the index seeks more than the actual size, e.g., 12, 13, 14, ... which generates the error:
```
Traceback (most re…
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It might be a good idea to add the possibility to run SENPAI with simulation parameters loaded from an external file.
This would for example ease running the same simulation on multiple files in seq…
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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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Learning about Biosim4 reminded me of the Tierra system from thirty years ago, and made me hope you will publish your experiences with it as a scientific paper to make sure your ideas are conserved an…
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I wanted to restart the discussion about how we should best implement constant-pH methods into OpenMM, and most importantly, which layer this should be implemented into.
The best strategy is to combi…
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### Bug summary
When I run MD using the model trained with "use_srtab", the temperature explodes.
### DeePMD-kit Version
v2.2.8
### Backend and its version
TensorFlow v2.9.0.
### How…
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reported by: @CloudyLex
```
Title:
A new and simple approach to determine the abundance of hydrogen molecules on interstellar ice mantles
Authors:
Hincelin, U.; Chang, Q.; Herbst, E.
Affiliation…
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**Is your feature request related to a problem? Please describe.**
I was trying to prepare a system with a protein and 2 ligands (given as SDF files).
However, both ligands were named "MOL" and bo…
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I'm not sure how to do this, but there has to be some way of forcing the network to be "curious" in training.
Something to talk about in our next meeting, perhaps!