auto_martini
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tbereau
Automatic MARTINI parametrization of small organic molecules
### No reply required **I got it from the paper:** 1. excluding glycerine trioleate due to its size (i.e., 65 heavy atoms). 2. 653 neutral compounds with up to 15...
I am unable to get coarse grain files when I enter the smiles for silica or alpha cristobalite. Is auto_martini not able to make silica CG structure?
Also, is the obtained "CG molecule" still flexible if the input molecule was?
I have encountered this problem as I was trying to access AutoMartini directory on Google Colab: "PackageNotFoundError: No package metadata was found for auto_martini". Is there a work around? Better...
There are following instructions in the readme file: > Installation with conda > The easiest way to install auto_martini is with conda: > conda env create -f environment.yaml Unfortunatelly the...
Hi, When running ` python -m auto_martini --smi "c1ccccc1" --mol benz --top benz.itp --verbose` i get the error message: _ALOGPS can't predict fragment: c1ccccc1_ What might be the issue here?...
I installed auto_martini using conda. Everything installed successfully but it passed just the first test, failing the remaining 4. How do I solve this?
Hi, I was trying to use automartini to convert my molecule (5-(2-aminobutanyl)-6-(furan-2-yl)pyridazin-3(2H)-one : NC(CC1=CC(NN=C1C=1OC=CC1)=O)CC). The script was not able to convert this molecule and the sanitize.log reported the following error....
The purpose of this issue is to suggest building a "component" for auto_martini (dubbed `mmic_ffpa_autom`) that makes it part of the [MMIC](https://mm-portal.netlify.app/mmic) ecosystem [MolSSI](http://molssi.org) is currently developing. The idea is...
