mBuild 2.0 Release Discussion

[chrisjonesBSU]

This a thread where users/developers can post overall goals/features they would like to be supported in a second stable version of mBuild.

Here are some ideas to get the discussion started:

• Faster and more feature rich energy minimization steps
• Improved bulk polymer system configuration (e.g. random walks)
• Improved polymer builder features (double bonds, cross-linking, etc...)
• Improve ease of use for biomolecular systems (e.g. proteins)
• Improve coarse grain and back mapping transformations
• Support non-atomistic systems (for example, ellipsoidal polymers, patchy particles)
• Use the unyt library in mBuild
• Expand recipes section with more commonly used molecules and polymers
• Improve performance for large systems, build out some bench marking workflows

Please add any thoughts or ideas (even if they seem far-fetched) about what kinds of features you would like to see in mBuild 2.0.

Also see:

• Foyer 2.0 Release Discussion