MD API Dataset Converter [Utility]
Category Paths
Follow one of these paths in the Orion user interface, to find the floe.
Product-based/Molecular Dynamics
Role-based/Computational Chemist
Role-based/Medicinal Chemist
Task-based/Molecular Dynamics
Solution-based/Hit to Lead/Affinity Prediction/STMD
Description
Purpose:
This Floe has been design to convert deprecated datasets produced by running Floes in the MD affinity packages with version < 5.0.0. In particular the datasets generated by the Floes: Bound Protein-Ligand MD, Ligand Bound and Unbound Equilibration for NES and Solvate and Run MD. After the conversions the datasets will be fully compatible with the updated MD affinity package Floes. The MD floes have been updated to automatically perform the datasets conversion and no action is required by thu users. However, dataset conversion is required for old datasets produced by custom customer floes
Method Recommendations/Requirements:
One input is required:
The Deprecated Dataset to be converted
Expertise Level:
Regular
Compute Resource:
Low
Keywords:
MD, Utility
Related Floes:
Ligand Bound and Unbound Equilibration for NES [MDPrep] [MD]
Bound Protein-Ligand MD [MDPrep] [MDRun]
Solvate and run MD [MDAnalysis]
Promoted Parameters
Title in user interface (promoted name)
Optional parameters (promoted names)