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It's very early days, but the Molecular Dynamics Database ([MDDB](https://mddbr.eu/about/)) is starting to do some very initial hosting of datasets. (https://mmb.mddbr.eu/#/browse)
I don't suppose …
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### 🎮 Game Request
Verlet integration is a numerical method used to integrate Newton’s equations of motion. It is frequently used to calculate trajectories of particles in molecular dynamics simula…
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**Submitting author:** @armcdona (Ashley Ringer McDonald)
**Repository:** https://github.com/calpolyccg/MDSAPT
**Branch with paper.md** (empty if default branch): JOSS_Pub
**Version:** v2.0
**Editor:*…
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hello,I run the Submit_15_jobs_gromacs-ramd.sh,I have fininsh the project and get 15 trj,but in every files,there is nothing in out file,so I cant run the grep "GROMACS will be stopped after" TRJ*/*…
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## New Use Case
Aspect | Detail
------------ | -------------
Summary | C1997 (Platforms providing web-access to molecular level tools for guiding systems level modelling)
Usecase Group | Molec…
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### Name
Josh Vita
### Email
vita1@llnl.gov
### Dataset name
Pb_Te_2023
### Authors
Zhanpeng Gong, Jefferson Zhe Liu, Xiangdong Ding, Jun Sun, Junkai Deng
### Links
* Paper: https://journals.…
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## New Use Case
Aspect | Detail
------------ | -------------
Summary | C1997 (Platforms providing web-access to molecular level tools for guiding systems level modelling)
Usecase Group | Molec…
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- MDFP (https://pubs.acs.org/doi/10.1021/acs.jcim.6b00778), a package for extracting features from molecular dynamics trajectories, which can be used for machine learning applications.
- LigGrep (htt…
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Hello
I understand that most PDB files do not contain hydrogens hence NGL connects the heavy atoms and labels it as a hydrogen bond. Would it be possible to tell NGL to display correct hydrogen bon…
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Right now, generating a movie is restricted to the animation tool (e.g., requires trajectories).
It would be great if we could move the animation code to a general class:
- movies of vibrations
-…