Abstract: A constraint condition generating apparatus generates a constraint condition which should be output to a molecular dynamics simulator for simulating a behavior of a molecule based on a molecular dynamics method under the constraint condition for freezing a part of the degree of freedom within the molecule.

Abstract: An integral value calculating device is used for calculating an integral value of a function, and a function gradient calculating device is used for calculating the gradient of the graph for a function. The object is to obtain a transport coefficient, etc. by designating an appropriate calculation range in analyzing the data output by a molecular dynamics simulator. In the integral value calculating device, a graph display unit outputs a graph according to received data, for example, a graph of a time correlation function F(t) of the time differential W'(t) to the dynamics volume W(T), in the format applicable to an external unit, for example, a display unit. A calculation range input unit designates an integral range for the function according to the position data externally input for the graph. An integral value calculating unit calculates an integral value for a function F(t), for example, for the designated integral range.