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I'm trying to update the OpenMM Amber forcefield conversion to use AmberTools 18 in https://github.com/choderalab/openmm-forcefields/pull/66 but am running into this error converting `leaprc.ff10`:
`…
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**Submitting author:** @vyasr (Vyas Ramasubramani)
**Repository:** https://bitbucket.org/glotzer/rowan
**Version:** v1.0.0
**Editor:** @labarba
**Reviewers:** @pdebuyl, @CorySimon
**Author instructi…
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Are we at the point in this document where we can do full read-throughs and suggest smaller changes to the content and structure of the document? I'm reading through the whole thing today and have su…
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@peastman and I discussed the potential for implementing something like the CHARMM [BLOCK](https://www.charmm.org/charmm/documentation/by-version/c40b1/params/doc/block/) facility for OpenMM to make i…
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I have a TSV file training_abstracts.tsv when I use the function:
‘def test1():
with open('F:\\small paper\\ner\\data_file\\training_abstracts.tsv', 'r', encoding='utf-8') as f1:
line =…
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Please add the video card Radeon WX 3100 to the whitelist GPUs.txt
Below is the output of `FAHClient --lspci`
```
root@hostname:/# FAHClient --lspci
VendorID:DeviceID:PCI Bus:PCI Slot:PCI function…
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This is a suggestion for a new structure of the sphinx documentation.
Main changes are:
- Improved order
- Dump special methods in new chapter 'Advanced methods'
- Purely physical explanations (…
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- [x] I believe this to be a bug with Open Babel
- [ ] This is a feature request
## Environment Information
Open Babel version: Open Babel 2.4.1 -- Jan 2 2017 -- 15:21:43
Operating system a…
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**Submitting author:** @avimanyu786 (Avimanyu Bandyopadhyay)
**Repository:** https://github.com/avimanyu786/TrajectoryMergeAssist/
**Version:** v1.1.03
**Editor:** Pending
**Reviewer:** Pending
**Aut…
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in order to optimize speed, the import pipeline is reading ADS Classic record with flag fulltext=False
this results in us not having the acknowledgement field, example is below: 2015JAP...117m5901S
…