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Dear APBS community,
I would like to know if APBS can be used with coarse-grained protein structures (for example protein models with one pseudo-atom per residue) for which I know the relevant quan…
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[SchNet](https://arxiv.org/abs/1706.08566)-like models have significant advantages in that they use atom environment embeddings instead of separate pairs of networks to compute energy contributions. W…
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Hey guys. In the vanilla CGnet paper, the models were averaged over 5-folds during for each hyperparameter determined through cross validation. These average models were then used to generate CG simul…
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# On-the-fly coordinate transformations
So far, the only transformation MDAnalysis does to coordinates read from a trajectory is a unit conversion. Any other transformation must be done by th user on…
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This is a feature request for hooks to allow (server side) PMIx to be integrated with an external event loop, not necessarily libevent.
When RM code is already using event-based programming, having P…
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Hi.
I do not know if it is intented but models trained before the addition of stress tensors can no longer be used in evaluation mode.
I think it could be easily fixed in `/src/schnetpack/atomisti…
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**[Original report](https://bitbucket.org/glotzer/hoomd-blue/issue/328) by Bradley Dice (Bitbucket: [bdice](https://bitbucket.org/bdice), GitHub: [bdice](https://github.com/bdice)).**
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These papers are already included, but I'm filling in some more details. Thanks (once again!) for the effort!
1. Title: TeleGam: Combining Visualization and Verbalization for Interpretable Machine …
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Hello Marco,
First, thank you very much for FST-PSO :+1: This is inspiring.
I'm trying to generate CG models automatically for molecular/atomistic data and I have search space boundaries that ca…
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I have now red also the revised version with great interest. I have listed here some comments which came to my mind. Hopefully you find these useful.
1) Page 3:
"For a detailed view of thermal flu…