Deepali Sharma

9 Questions 9 Answers 0 Followers

Questions related from Deepali Sharma

How to set up pH?

I want to study the adsorption mechanism of citrate, oxalate, and pyrocatechol on hematite nanoparticles in the pH range of 9-5. Moreover, I want to study the presence of different electrolytes...

10 October 2018 7,296 3 View

How can I determine the size of the nanocluster?

I have created ZnO cluster in GaussView by increasing the lattice parameters in all three dimensions with total number of atoms as 32. Is it possible to know the size of this cluster from the...

03 March 2016 8,677 1 View

Free version of CRYSTALMAKER SOFTWARE?

Is free version of CRYSTALMAKER software available for download? I downloaded demo version but that does not allow to save file.

04 April 2015 4,921 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...

04 April 2015 5,547 12 View

Any suggestions on simulating DPPC lipid bilayer using OPLSAA forcefield?

I am trying to simulate dppc lipid bilayer using OPLSAA forcefield. I downloaded 128-dppc.pdb, 128-dppc.top, dppc-opls.itp and opls-ua-lipid atomtypes.itp (contains only atom types) files from...

04 April 2015 5,954 5 View

Can anyone help me o build coarse grain model for metal oxide nanoparticles using GROMACS?

I want to build coarse grain model for metal oxide nanoparticles using GROMACS. CNT simulation steps are available on gromacs site (Andrea Minoia's tutorial) but I need steps for metal oxide...

03 March 2015 5,781 3 View

Can anyone help me use martinize.py to generate coarse grain structure of a iron pyrite nano cluster?

I created iron pyrite nanocluster in material studio 7.0 and exported it as .pdb file. I downloaded martinize.py to convert this nanocluster to coarse grain and create simultaneously cg.gro and...

03 March 2015 1,519 4 View

I have installed GROMACS 4.6.5 and FFTW3.3.4. In the steps of installing FFTW, I also installed steps for Double Presicion Versio. What is this?

I am a beginner in the field of GROMACS.

02 February 2015 8,393 0 View

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

GROMACS

06 June 2014 2,084 1 View