Module 4 : A Case Study using Molecular Dynamics with NAMD

Lecture 19 : Steps involved in NAMD

 

          
The coordination number for cation  and  anion pair is 6.1 as compared to 6.8  predicted by Morrow and Maginn,2002.

Figure 10: Centre of Mass Displacements for [Bmim] and [PF6] at 298.15 K and 1 bar.

 

Figure 11 Radial distribution function for [Bmim] and [PF6] pair at 298.15 K and 1 bar.