Releases: stuartmac/gmx-dssp-analysis
Releases · stuartmac/gmx-dssp-analysis
Initial GROMACS DSSP Trajectory Analysis Implementation
This release includes an initial implementation of the GROMACS DSSP Trajectory Analysis tool. It includes a prototype notebook with dependencies and handles DSSP reduction, including the special cases of ~ and P, and produces plots to help interpret the secondary structure variability.
This software is functional and addresses the initial problem described on ResearchGate, enabling the plotting of a trajectory of secondary structures provided by gmx dssp
. However, this version has not yet undergone extensive testing or validation, and it may not be ready for production use. Feedback and contributions are welcome.
Full Changelog: https://github.com/stuartmac/gmx-dssp-analysis/commits/v0.1.0