Structure
Scripts that analyze the structure of the system.
Scripts
Calculate the number of contacts between two MDAnalysis |
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Compute a 2-dimensional number density map. |
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Compare the coordination environment of reference compounds before and after they have changed their position. |
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Compare the coordination environment of reference compounds before and after they have changed their position. |
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Calculate the Root Mean Square Deviation (RMSD) between two trajectories for each frame. |
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Calculate the Root Mean Square Deviation (RMSD) between a reference frame and all other frames in the trajectory. |
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Calculate the net charge of cubic subvolumes of the simulation box. |
Plot scripts
Read up to three matrices from text files and plot them as one RGB matrix with |