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**Submitting author:** @degiacom (Matteo Degiacomi)
**Repository:** https://github.com/CCPBioSim/BioSim-analysis-workshop
**Branch with paper.md** (empty if default branch):
**Version:** v1.0
**Edito…
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The `nglview` package does not work when running the notebooks in Colab. It would be great to have it working so people can quickly visualize the molecules/trajectories directly in the jupyter noteboo…
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Documenting a difference in behaviour between the MCS BSS and FESetup implementations.
scripts/test_mapping_methane_toluene.py
generates a merged molecule wth a topology comparable to FESetup (…
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**Submitting author:** @degiacom (Matteo Degiacomi)
**Repository:** https://github.com/CCPBioSim/BioSim-analysis-workshop
**Branch with paper.md** (empty if default branch):
**Version:** v1.0
**Edito…
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Dear Mobley lab,
I am trying to run the alchemical-analysis tool on a set of output files from Amber TI simulations. The tool successfully computes dG, but fails to compute BAR/MBAR results and out…
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I am using this issue to help with merging [this](https://github.com/michellab/BioSimSpaceTutorials/tree/main/04_fep) and [this](https://github.com/michellab/bssccpbiosim2022) set of FEP tutorials. I'…
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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
6 months ago
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discovered during ccpbiosim workshop
```
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ValueError Traceback (most recent call last)
Inp…
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Hi, I am running a Mac and have been trying to install FESetup from the downloadable shell script from https://www.ccpbiosim.ac.uk/software
When running the script it errors due to my Mac OS:
`I…
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Good day! I hope you're well.
Everything worked for me, up until the perturbations when I run morph.in. PLEASE HELP!
I am getting the following, in the terminal and leap.log file:
Terminal:
Ma…