Gourav Shrivastav

6 Questions 33 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 9,849 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 4,131 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 6,498 1 View

In IUPAC nomenclature of alkenes or alkynes, why is 'a' used with word root when more than one multiple bonds are present?

For CH2=CH-CH=CH2, it is Buta-1,3-diene My actual question is that here original word root is 'But', then why 'a' is used after 'but' as 'buta'. Is there any logical reason behind this?

02 February 2015 9,398 3 View

What is the difference between asymptotic standard error and standard error?

I know about standard error, but not getting idea about the asymptotic standard error and how it is related to standard error.

21 January 2015 4,836 9 View

In a parallel program based on OpenMPI, what is the most efficient way to read a large input file?

1) read via one processor and send to another or 2) read the file simultaneously using all the processors If you have any better idea of how to do this, I'd love to hear it! I have an input file...

18 September 2014 4,049 6 View