TS : Number of steps .This is written after every 100 steps
BOND: Refers to the energy by bond contribution
ANGLE: Refers to the energy by angle contribution
DIHED: Refers to the energy by dihedral contribution
IMPR: Refers to the energy by improper contribution
ELECT: Refers to the energy by Electronic contribution
VDW: Refers to the energy by vdW(i.e LJ) contribution
TEMP/TEMPAVG: Temperature in K
TOTAL2/TOTAL3: Indicates the total energy
After the simulation is run, then comes the analysis part. Visual Molecular Dynamics (VMD) is a convenient tool for displaying, animating, and analyzing large systems using 3-D graphics and built-in scripting ( http://www.ks.uiuc.edu/Research/vmd/). Here one can view the trajectory i.e ‘.dcd’ file .The other forms of Energy and thermodynamic properties can also be viewed easily. The steps are as follows:
Step I: Load the trajectory and the PDB file
Here the ‘frames’ indicate the number of steps of the simulation.
STEP II: Select the Plotting tool
STEP IV: Plot the desired property with respect to number of steps or time