SIMONAPreprocessor
FlexScreen Output
D_FS_Output.png
Standard settings (A)
  • Std output: Creates standard output, which means that every <stepmod> steps the current energy will be written in the console.
  • Trajectory output: Creates an output file containing structural information about the whole simulation process. Select stepmod for trajectory here. Every <stepmod> steps an trajectory picture will be created. Enter the name of the trajectory output in the box. It has to have the ending .pdb.
  • Energy output: Check this option to gain additional information about the energies during the simulation. Select stepmod for Energy output here.
  • VMD output: If this option is checked, an output file readable by VMD will be created. A stepmod has to be chosen.
Expert settings
  • Dihedral output: To creat additional output containing the exact values of dihedral angles of your molecule check this option. The stepmod has to be chosen. You may want to specify which dihedral values should be in the output. For syntax explanation click here.



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