Malsha Jayasinghe

3 Questions 5 Answers 0 Followers

Questions related from Malsha Jayasinghe

How to calculate the polarizability and hyperpolarizability using NWChem ?

I'm trying to calculate the polarizability and hyperpolarizability of pNA (p-nitroaniline) and CO in the presence of a time dependent electric field using NWChem. But I couldn't find any helpful...

12 August 2020 3,328 2 View

To do a DNA molecular dynamics simulation using GROMACS do I have to constraint the back bone?

When visualize my simulation using pymol, one strand is going out of the box while other strand is remaining inside. To do the simulation, do i have to constraint the backbone?

27 April 2016 5,400 3 View

How to get rid of the jumps in rmsd calculation in gromacs??

I used the command g_rms -f ../run01/run01.trr -s ../run01/run01.tpr -o rmsd01.xvg -fit rot+trans -pbc to calculate rmsd. But there are jumps in the molecule. Can someone please explain how to get...

30 March 2016 9,269 3 View