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As mentioned in #2847, samba shares seem to not be consistently restored. This issue is a continuance of that observation. Thanks to user `simon-77` on the community forum who observed that their samb…
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Is it possible to check and force github plan to enterprise (field `plan`) not free, for newly org created by default?
In this file: https://github.com/EclipseFdn/otterdog-defaults/blob/main/valid…
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Hey @IAlibay @mikemhenry,
For small molecules, can we now using customized force fields provided by users like myself, other than gaff or espaloma?
Thanks
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Initial Release:
- Generated by GameController. [DONE]
- Set length, width, and max/min height
- Block [DONE]
- Damage player if in contact or if punches (left-click) [DONE]
- Pass through if right-…
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Avogadro v1 included a variety of constraints:
* [x] Frozen atom (eg., don't change position)
* [ ] Frozen bond length
* [ ] Frozen angle
* [ ] Frozen dihedral
It's probably also useful to su…
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In my case, i need to deserialize yaml config file, change some values and serialize it back to a file. In this process, all quoted string values are converted to unquotes string values. The files are…
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Hi,
Is there any documentation on how to add a new FF to torch MD? e.g. [ALIGNN-FF](https://pubs.rsc.org/en/content/articlehtml/2023/dd/d2dd00096b). Its built on PyTorch and DGL.
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In addition to the information menu #18 , it would be interesting to be able to analyze changes in parameters over time or in other parameters, to see them evolve on graphs, for example.
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Dear developer,
Based on the tutorial you provided for generating graphene oxide, I have obtained the pbd file of the target graphene. Now I want to ask how to further directly obtain its opls force …
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_From [erinaare...@gmail.com](https://code.google.com/u/102829777881277243692/) on November 09, 2013 11:59:28_
Using the levelgens, when I use the function bf:pointCanSeePoint(p1, p2), it returns tru…