Anupama Sharma

3 Questions 7 Answers 0 Followers

Questions related from Anupama Sharma

Calculation of Mean Squared Displacement ?

I am trying to calculate the mean squared displacement and had written a code in fortran. I wrote this code using a reference book by Daan Frenkel and Berend Smit on Molecular Dynamics...

16 July 2021 1,758 4 View

RDF calculation of water inside the Carbon nanotubes?

I am trying to calculate the rdf of water molecules present inside the Carbon nanotube. I tried to do the indexing first using gromacs tool gmx selection. But when it comes to calculating rdf, I...

18 February 2021 1,375 3 View

Conversion of atom Coordinates into fractional coordinates of gromacs trajectory.

I am trying to convert all the coordinates of atoms within the simulation box of gromacs trajectory into a fractional coordinate by multiplying it with the inverse of a matrix. I am using Fortran...

01 January 1970 807 5 View