Pentanoic acid liquid (input)

This section illustrates the use of D_ATA to determine interactions that occur in a molecular system consists of pentanoic acid liquid. The model trajectories were obtained from a standard NPT molecular simulation at 300 K and 1 atm. pressure.

Step 1 - Obtain atomic trajectories

Simulation was carried out using DL_POLY and atomic trajectories were converted from HISTORY file to xyz by using DL_ANALYSER (or any other utility script to do the same job). This xyz file would be used as the input coinfiguration for D_ATAS program (see below).

Step 2 - Insert the xyz filename into INPUT_FILE (d_ata.input)

Step 3 - CONTROL_FILE (d_ata.control)

Below shows options that are selected for this analysis.

Step 4 - Run D_ATA

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