Shashank Pant

5 Questions 11 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,...

09 September 2015 4,717 2 View

What is the advantage of using reduced units ?

I have seen authors running simulations in reduced units like T* = KT/epsilon, \rho* = \rho * sigma^3 etc .. Is there any added advantage by describing quantities in reduced units rather than...

03 March 2015 3,241 2 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 6,473 1 View

What are the MD simulation methods which can help to differentiate between ice and water (except radial distribution curves)

I want to differentiate between ice (mainly want to see which type of ice is being formed) and liquid water. Is there anything like ordered water ? Is yes, then how is is different from ice ?

01 January 2015 3,373 3 View

Why PDI cannot be less than 1?

IN GPC polydispersity index always come greater than 1.00

08 August 2012 906 11 View