Gourav Shrivastav

17 Questions 61 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...

04 April 2019 7,203 2 View

In MD simulations, how to create buffering liquid–vapor interface at the top of the box with the help of a wall of purely repulsive particles?

1. What should be non-bonded interaction parameter for the atoms of the wall? 2. How to ensure its correctness? Thanks

11 November 2016 6,400 0 View

Reduction in speed while using ReaxFF forcefield on LAMMPS. Is there any specific reason for this?

I am simulating a system consist of ~2000 atoms. I have checked on different machines but the result is same. Any guidance will be helpful.

04 April 2016 2,201 6 View

How can I calculate triplet correlations using CUDA?

A simple GPU algorithm for finding triplet correlations accelerated on CUDA. Please follow the link.

05 May 2015 2,892 0 View

How to put distance constraint between two groups of atoms in LAMMPS package?

I have two groups of atom of moving particles. So how can I put the distance constraint, without making them rigid.

03 March 2015 5,683 0 View

How can I make a conical selection in vmd?

What are the general equations for a conic selection. I want information about the atoms present in a conic volume of given radius and height. Please explain.

02 February 2015 1,794 3 View

How to draw a cone along a given vector?

please explain .

02 February 2015 5,997 0 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...

02 February 2015 3,732 1 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)....

02 February 2015 4,405 7 View

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

Please explain with proper reasons... Thanks.

02 February 2015 6,668 7 View

Why does ortho nitro aniline form only 2% on performing nitration of aniline?

Nitration of Aniline in Conc. H2SO4 and HNO3, we can understand the formation of both para and meta nitro aniline. But what is the reason for the poor yield of ortho nitro aniline?

11 November 2014 2,064 7 View

Iron shows +4 and +6 oxidation state but not +5. why?

Is there any specific reason for the same?

09 September 2014 7,968 2 View

Why different metals have different crystal structure?

In transition metals, elements have almost similar size and but still they form different crystal structures. what dominates a particular structure (radius ratio is not applicable),

09 September 2014 5,359 0 View

How can I fit data of type a=(b^c)/d in matlab to find maximum correlation?

All a, b, d are known variables and how can we find c, an unknown variable, for maximum correlation in matlab? Thanks in advance.

08 August 2014 1,728 3 View

How does exchange energy stabilizes the half filled degenerate orbitals?

There is some energy called exchange energy is associated with the exchange of electrons in orbitals. How is it linked to the stability of configuration?

08 August 2014 469 9 View

Can anyone help me in simple steps how to employ laser ablation in molecular dynamics?

If possible, can you provide the information in steps.

08 August 2014 9,117 6 View

How do I get vapor pressure using molecular dynamics?

It can be calculated using gcmc but how from MD?

05 May 2014 7,941 5 View