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Insane.py
- Weerakoon
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2 years 5 months ago #9204
by Weerakoon
Insane.py was created by Weerakoon
I just wanted to check, does the insane.py tool only accept water or polarisable water as a solvent? I have a coarse-grained version of a peptide and I wish to solvate it in a box of MARTINI octane. If I can't do this using insane.py, do you have any suggestions as to how I could do it?
Best wishes,
Dhanushka Weerakoon
Best wishes,
Dhanushka Weerakoon
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- tsjerk
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2 years 5 months ago #9229
by tsjerk
Replied by tsjerk on topic Insane.py
Hi Dhanushka,
Insane doesn't care :) There's a range of solvent models, and you can add more if you want. If you clone the github repo, you can add octane to the solvents list in insane/_data.py. Octane would simply be two beads, and you can take one of the two bead amino acids as a template. You can then install insane from your own repo using
python3 -m pip install -e .
or
python3 -m pip install --user -e .
Maybe a good idea to use a virtual environment for that.
Cheers,
Tsjerk
Insane doesn't care :) There's a range of solvent models, and you can add more if you want. If you clone the github repo, you can add octane to the solvents list in insane/_data.py. Octane would simply be two beads, and you can take one of the two bead amino acids as a template. You can then install insane from your own repo using
python3 -m pip install -e .
or
python3 -m pip install --user -e .
Maybe a good idea to use a virtual environment for that.
Cheers,
Tsjerk
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