MoSDeF

Molecular Simluation Design Framework

[MoSDeF @mosdef_hub]

This is on the heels of a special issue last year honoring Peter Cummings:

https://t.co/f0QCr9S2N5

[MoSDeF @mosdef_hub]

This manuscript is now online in Molecular Physics!

In addition to sharing the pre-print last month, it is published as an open access article:

https://t.co/LmMi4fq8FV

[MoSDeF @mosdef_hub]

Read about how MoSDeF and other community tools enable reproducible molecular simulations:

Towards Molecular Simulations that are Transparent, Reproducible, Usable By Others, and Extensible (TRUE)

https://t.co/OqnEU5zIqP

[MoSDeF @mosdef_hub]

Included are four example workflows, distributed as Jupyter notebooks on GitHub, with detailed instructions on how to fully reproduce each set of simulations.

[MoSDeF @mosdef_hub]

Read about how MoSDeF and other community tools enable reproducible molecular simulations:

Towards Molecular Simulations that are Transparent, Reproducible, Usable By Others, and Extensible (TRUE)

https://t.co/OqnEU5zIqP

[Edward Maginn @ejmaginn]

Great all-hands meeting for our MoSDeF team @VanderbiltU @mosdef_hub Thanks for hosting @ptc2ug

[JCTC Papers @jctc_papers]

[ASAP] MoSDeF, a Python Framework Enabling Large-Scale Computational Screening of Soft Matter: Application to Chemistry-Property Relationships in Lubricating Monolayer Films https://t.co/yyeVrkGEAl

[MoSDeF @mosdef_hub]

Please note that this package is in an early form with most features not yet implemented and many API changes likely to come.

[MoSDeF @mosdef_hub]

Announcing GMSO, the General Molecular Simulation Object

💻 Source code: https://t.co/riXed2flFn
📝 Documentation: https://t.co/WSIO3pcEjN
🧶 Release 0.2.0: https://t.co/vZpWYNZl4k
🤔 Questions? https://t.co/KFNMIqN49Q
👀 Other MoSDeF projects: https://t.co/sXowHlCJeB

[MoSDeF @mosdef_hub]

Hello, world!