Class ManyBodyPhScan


public class ManyBodyPhScan extends AlgorithmsCommand
The ManyBodyPhScan script runs a pH scan with ManyBody optimization by executing another FFXScript multiple times across a pH range. It uses MPI for parallel execution.
Usage:
ffxc test.ManyBodyPhScan [options] <script-name> [script-args...]
  • Constructor Details

    • ManyBodyPhScan

      public ManyBodyPhScan()
      ManyBodyPhScan Constructor.
    • ManyBodyPhScan

      public ManyBodyPhScan(FFXBinding binding)
      ManyBodyPhScan Constructor.
      Parameters:
      binding - The Binding to use.
    • ManyBodyPhScan

      public ManyBodyPhScan(String[] args)
      ManyBodyPhScan constructor that sets the command line arguments.
      Parameters:
      args - Command line arguments.
  • Method Details