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## Motivation
Membrane-protein systems account for ~ 60% of possible target space. Being able to calculate binding free energies for membrane-containing systems would be a significant advantage.
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Currently there is only a rudimentary API for adding interaction containers to a calculator in C
- [x] homogeneous electric fields
- [x] spin-polarization (#117)
- [ ] solvation models (PCM, ALPB…
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Hello,
I am trying to generate conformations for a cyclic peptide using crest v3.0.1, precompiled binary, commit (1782d7d), xtb version 6.6.1. I get an error when using this command `crest xtbtop…
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We want to create a tutorial workflow that introduces all parts of the project and how they can be applied together.
Though the tutorial is written toward those who want to learn how to use Bentopy f…
ma3ke updated
5 months ago
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This important functionality is currently missing. As is, users would need to rerun their analysis.
There should be methods to serialize and load a solution object in a single file.
I believe we…
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I am using ase to convert an xdatcar file to a xyz and pdb file and reading it into the mda.Universe as you can see in the pdf attached
[vertopal.com_5x_analysis.pdf](https://github.com/MDAnalysis/so…
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Hey guys,
I was recommended to post this issue here by @jchodera.
I've been trying to use openmmtools' alchemy.py code to compute solvation free energies of an ethanol molecule in water. The mai…
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I've searched around, but I can't seem to find which version of GAFF was used. The difference between GAFF v1.7 and v1.8 could be noticeable (or perhaps an even older version was used?) If the exact …
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We'd like to re-write the Scheduler module.
Let's use this issue to discuss desired features (some additional opened issues should be merged into this one).
We'd like it to be "flexible/modular" a…
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I Install all model and check name, but IC-Light tab not available for me
![lc 2](https://github.com/QodiCat/IC-Light-SD-WebUI/assets/172972501/5c031159-8e17-4172-bec1-a25c7178c235)
![lc 1](https:/…