6.29. Energy Plot window

Time change of thermodynamic quantity such as various energy, temperature, pressure etc. of molecular dynamics calculation is displayed.

The UI appearing by the solver is different.

Select the item with Energy Terms and click the Draw button to display the graph.

For how to operate the graph drawing area, see How to operate the graph.

Block Average

Plot the block averaged value with the size specified by Size. It is useful for plotting physical quantities with large instantaneous fluctuations.

Normalize by Nmol

We standardize the energy by the number of molecules. To obtain the number of molecules, select the coordinate file.

Calc Ave

Output the mean value of each item as a text file. If Calc Stdev and drift is checked, the standard deviation and drift (difference between the minimum and maximum values of a line obtained by linear regression of time series data) are also output.

In the case of Gromacs, we execute gmx energy, and physical properties derived from fluctuations such as specific heat and bulk modulus are also output.

Draw

Draw a graph.

For Gromacs, execute gmx energy.

Close

Close the window.