Deepali Sharma

6 Questions 9 Answers 0 Followers

Questions related from Deepali Sharma

How to create ZnO nanocluster interacting with silymarin molecule in GaussView 5.0.8?

Hi I want to do DFT calculations for interaction of ZnO nanocluster with silymarin molecule using GAUSSIAN 09 software. I want to create an input file using GaussView 5.0.8. ZnO nanolusters could...

23 May 2016 6,463 3 View

How to get the conformers of a molecule?

I want the low energy conformations of fructose molecule. SPARTAN software gives the conformers of a molecule but that is paid. Is there any freely available software that can give the lowest...

08 April 2016 1,605 12 View

Create a ZnO nanocluster of appropriate size (1 -5 nm) in GaussView 5.0.8 using PBC ?

I created a ZnO nanocluster in GaussView using PBC conditions by imorting CIF file but I am unable to find out the size? Secondly, I converted the input file in .dat format so that it could be run...

24 February 2016 3,243 2 View

Can somone help with an error while creating topology file using topolbuild?

I converted the pdb file to mol2file using openbabel 2.3.2. When I am trying to execute the topology of the file using the following command: ./topolbuild -dir...

22 April 2015 3,185 11 View

How can I select surface atoms in nanocluster created in materials studio 7.0?

I created a gold nanocluster of size 2 nm in materials studio 7.0. The cluster had 1989 atoms. I would like only 1500 atoms in such a manner that the shape remains spherical. I deleted atoms from...

16 March 2015 931 0 View

Could GROMACS be used to study cytotoxicity of metal oxide nanoparticles?

GROMACS

17 June 2014 1,387 1 View