λD Advanced Options Dialog Box
Set simulation options for FEP calculations with λD.
To open this dialog box, choose Advanced Options from the Settings button menu in the FEP Protein Mutation Panel.
- Features
- Additional Resources
Constant pH Advanced Options Dialog Box Features
- Replicas text box
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Set the number of replicas.
- Simulation Parameters section
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Set parameters for the MD simulations.
- Simulation time text box
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Specify the desired simulation time in ps. Longer simulation times can improve the accuracy of the results, at the expense of longer computation time.
- Random seed text box
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Set the seed for random number generation. This is used, for example, to randomize velocities. Setting the seed ensures that the same random numbers are generated for each simulation, which allows you to reproduce the simulation.
- Reset button
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Reset the panel to its default settings.