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Hello, I want to know whether torchMD is suitable for simulate multiple proteins with NNP model, and how to train such a NNP model ?
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We need a general and robust way of creating an MDAnalysis trajectory object from MMSchema for [TrajToMdaComponent](https://github.com/MolSSI/mmic_mda/blob/master/mmic_mda/components/traj_component.py…
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Hello there,
For a current project, I need to be able to import thousands of molecules and control them (Empties are welcome for that matter) according to a simulation a scientist provided me with.
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Greetings,
Is there the possibility within BacArena to simulate antimicrobial production and resistance? It would be awesome to track these dynamics within a microbial consortium.
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**Hello All:**
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I am computing descriptors for a set of compounds using a code similar to the one shown below:
```
# create descriptor calculator with ALL descriptors
suppl = Chem.SmilesMol…
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I've been fiddling about with fragment optimisations and (after a bit of tweaking intrafrag_step_limit and interfrag_step_limit), I can get something like a benzene dimer to run and optimise (blyp/cc-…
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Dear @vavrines
In this issue, I will describe the physics we have defined. And how I will follow its training.
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Currently the regression target is the total energy of each (molecule, configuration) pair, including the prediction of a geometry-independent per-molecule offset and prediction of geometry-dependent …
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A goal for version 2 is to improve the accuracy of trained models by generating additional data. This can be done in a few ways.
The simplest approach is to train a model, select maybe the 1000 mo…
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Hi,
I was trying to run the tutorial (make_crack_1.py), however due to some change in library structure there are a lot of import errors. Can you update the tutorial code for the correct libraries?…