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Hello!
How to control the time interval (step) between frames, i.e. if I have 5000 frames corresponding to 100 ns, where should I specify these settings? Otherwise using calcROTdiff2.py Dx,y,z loo…
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**Describe the bug**
There are rows that contain non-PMID IDs in the `PMID` field of the `literature/matches` data.
**Observed behaviour**
Specifically, there are IDs with the following prefixes …
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I am entirely new to ReaxFF, and wanted to know if this is possible (I couldn't find anything in the documentation).
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Since each manubot build has a DOI, would one "need" to submit a manuscript to Biorxiv? I'd imagine it's not necessary, but maybe a nice advertisement platform once the manuscript is submitted to a jo…
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**Describe the bug**
With small molecules, CPCM-X calculations often segfault.
**To Reproduce**
Steps to reproduce the behavior:
1. happens with input ``ammonia.xyz``:
```
4
HF/STO-3G CCCBD…
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I want to download all the pdfs in PubMed. No instructions and docs are available. Can you tell me how it can be done?
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@hasan-sayeed
Some things we'll need:
- Michael's representation - where we have a function that takes a CIF (preferable encoded as a pymatgen `Structure` object) and outputs Michael's representa…
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**Submitting author:** @hdlugas (Hunter Dlugas)
**Repository:** https://github.com/hdlugas/MZsearch
**Branch with paper.md** (empty if default branch):
**Version:** v1.0.0
**Editor:** Pending
**Revie…
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While finalising the nature of Sue Charman's contribution I noticed that we are not currently mentioning the metID work that was done originally (report is [here](https://github.com/OpenSourceMalaria/…
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With Google scholar's scholar id setup, the result from Google Scholar has very limited metadata. Is it possible to get all the metadata from Google Scholar (e.g. data, journal title, citations etc)? …