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Releases: stuartmac/gmx-dssp-analysis

Initial GROMACS DSSP Trajectory Analysis Implementation

01 Jun 10:50
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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