Shashank Pant

7 Questions 16 Answers 0 Followers

Questions related from Shashank Pant

How do I calculate PMF from work distributions ?

I am performing Steered molecular dynamics simulations and trying to get PMF using work distribution curves. The problem is when i am tried to look into literature for such calculations,...

26 September 2015 5,819 2 View

How can I extract PMF from SMD runs?

I am new to SMD (Steered Molecular Dynamics) and trying to calculate PMF. Using lammps colvar package. After simulations i can see trajectories coming out along with the accumulated work. But i...

29 July 2015 1,362 1 View

How to work with WHAM for PMF calculations ?

I am trying to calculate the PMF of NaCl dissociation by doing Umbrella Sampling and further for removing bias using WHAM, Umbrella Integration (This is just for testing the codes). I checked the...

27 July 2015 6,778 5 View

Does the imaginary part of structure factor play any role when we calculate it from g(r) ? Or do we have to report the magnitude of S(q) ?

Calculating structure factor from radial distribution curves is normal practice but in a publication is it just the real part of the structure factor which is reported or is it the magnitude i.e....

02 February 2015 4,021 1 View

What is the accurate method of finding the structure of water around spherical non polar solute?

I want to calculate the structure of water on the surface of non-polar solute (not for bulk system). For this calculation I cannot use radial distribution curve (g(r)) method because there will be...

12 January 2015 6,296 2 View

Why are ice like phases seen in water inside Carbon nanotubes ?

Experimentally proven that water inside nanotubes is highly ordered and form ice like structures, but such structures are formed inside the carbon nanotubes ?

12 December 2014 5,083 17 View

Why PDI cannot be less than 1?

IN GPC polydispersity index always come greater than 1.00

30 August 2012 2,374 11 View