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Hi admins,
I am trying to do some QM/MM dynamics using ORCA-Tinker in SHARC. For a normal dynamics simulation in SHARC, I can easily do a frequency calculation in any QM software and give the molden …
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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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For any questions relating to how/why/ ... Or anything you don't know where to ask.
For bug, suggestion, ... please open [seperate issue](https://github.com/arose/nglview/issues/new)
hainm updated
2 months ago
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Dear Deeptime developer,
I have a set of cartesian coordinates from a protein MD simulation. The shape of the coordinates array is (frame_number, atom_number, 3). I would like to use TICA to do dec…
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### Name
Josh Vita
### Email
vita1@llnl.gov
### Dataset name
aC_JCP2023
### Authors
Emi Minamitani, Ippei Obayashi, Koji Shimizu, Satoshi Watanabe
### Links
* Publication link: https://doi.o…
jvita updated
6 months ago
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**Submitting author:** @mcgalcode (Max C. Gallant)
**Repository:** https://github.com/mcgalcode/pylattica
**Branch with paper.md** (empty if default branch): paper
**Version:** v0.1.2
**Editor:** @ric…
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貼吧活動:(請查閱 [SARS-CoV-2 Timeline by 2020.02.21](https://github.com/agorahub/_meta/blob/agoran/theagora/sari/Memorandum_2020-02-21_SARS-CoV-2-Timeline_Nathan.pdf?raw=true), by Nathan :cloud: )
- Colla…
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Dear Sir,
I am currently working on a project where I need to incorporate a solvent model into our SHARC calculations using AMBER. Unfortunately, my background knowledge in AMBER is limited, and I am…
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**Submitting author:** @AndresRTejedor (Andrés R. Tejedor)
**Repository:** https://github.com/AndresRTejedor/Mold
**Branch with paper.md** (empty if default branch): joss
**Version:** LAMMPS 2023
**Ed…
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**Submitting author:** @jepegit (Jan Petter Maehlen)
**Repository:** https://github.com/jepegit/cellpy
**Branch with paper.md** (empty if default branch):
**Version:** v1.0.0post4
**Editor:** @mbarze…