Replica Exchange Dynamics Review Panel
This panel analyzes replica exchange molecular dynamics simulations and displays plots of temperature replicas as a function of time.
To open this panel: click the Tasks button and browse to Classical Simulation → Replica Exchange Review.
- Features
- Additional Resources
Replica Exchange Dynamics Review Panel Features
- Log file text box and Browse button
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Specify the log file of the replica exchange simulation (use
jobname.log, notjobname-multisim.log). Enter the file name in the text box, or click Browse to navigate to the file. - Show section
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Choose if you want to plot all or single replicas on a temperature versus time graph. If you change options or select a different single replica, click Display Plot to update the plot.
- All replicas option
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Show all replicas to track exchanges between replicas over time. Each replica is shown in a unique color.
- Single replica option and text box
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Show a single replica that you can specify in the text box. The distribution of temperatures for the selected replica is shown, allowing you to estimate how much time the selected replica spends at each temperature.
- Display Plot button
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Open a separate plot window with standard controls to configure and save the plot as an image.
- Display Details button
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Open a summary table with replica pairs, total number of exchanges between replicas, number of accepted and rejected exchanges, as well as the acceptance ratio.