Gourav Shrivastav

3 Questions 25 Answers 0 Followers

Questions related from Gourav Shrivastav

In plumed, is it possible to access the atoms index (for a given CV) in bias section?

How can we access the information on the atom indexes involved in a given collective variable. I can see that it is possible to access this information in colvar and analysis classes. But is it...

25 April 2019 9,727 2 View

What are the two oxidation states of sulphur in sodium thiosulphate ?

In thiosulphate, two sulphurs have oxidation state of -2 and +6. (as per suggestions). Sulphur bonded to three oxygen is considered to have +6 (Sulphur A) and other sulphur has -2 (Sulphur B)....

09 February 2015 4,035 6 View

Why neighbour list is not building on GPU in LAMMPS ?

I am using Nvidia's K20x cards on my machine. I am facing some problems in using lammps gpu enabled version upto its full efficiency on GPU-node. The main role of the gpu is to save the time...

06 February 2015 6,389 1 View