In this section you can select which output files should be created.
- Std output (A)
- Creates standard output, which means that every <stepmod> steps the current energy will be written in the console.
- Trajectory output (A)
- Creates a file with the name you entered in the box. The file contains the trajectory of your molecule. You may select start and end step as well as the stepmod. You should compare the step mod to the number of total steps. If you have a big number of steps but low stepmod, the trajectory file will be very large!
- Energy output (A)
- With this option checked the output contains information about the energy. It can be read with
- VMD output (A)
- Select this option to be able to watch your simulation while simulating using VMD.
- Expert settings: Dihedrals output (B)
- Creates an output file which will contain information about the selected dihedral angles. For syntax explanation click here.
Go to next section Expert settings, return to previous page Moves or return return to Details mainpage.