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Questions related from Gourav Shrivastav
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 7,219 2 View
1. What should be non-bonded interaction parameter for the atoms of the wall? 2. How to ensure its correctness? Thanks
11 November 2016 6,418 0 View
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 2,219 6 View
A simple GPU algorithm for finding triplet correlations accelerated on CUDA. Please follow the link.
05 May 2015 2,908 0 View
I have two groups of atom of moving particles. So how can I put the distance constraint, without making them rigid.
03 March 2015 5,704 0 View
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 1,817 3 View
please explain .
02 February 2015 6,014 0 View
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 3,750 1 View
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 4,424 7 View
Please explain with proper reasons... Thanks.
02 February 2015 6,693 7 View
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 2,083 7 View
Is there any specific reason for the same?
09 September 2014 7,982 2 View
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 5,374 0 View
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 1,741 3 View
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 490 9 View
If possible, can you provide the information in steps.
08 August 2014 9,131 6 View
It can be calculated using gcmc but how from MD?
05 May 2014 7,953 5 View
