MD simulation of ZnO

More Sasthi Mandal's questions See All

Is there a cloud masking algorithm that can mask cloud pixels within each KML using a Landsat 8 image?

To mask cloud cover, the following details are needed: - Algorithm for Landsat 8 Level 2, Collection 2, Tier 1 data - The algorithm should be applied to each KML to mask out cloud cover - Credible...

08 July 2024 4,683 2 View

How to calculate mechanical properties of Cubic/Pseudocubic CH3NH3PbI3?

In the WMD github group, the vasp file of CH3NH3PbI3 have the P1 symmetry and lattice parameters are a= 6.28,b=6.228,c=6.37 angstroms. When I calculate the mechanical properties the values are...

22 March 2024 6,477 0 View

Is free soil data available online with spatial resolutions of 10 m or 30 m?

1. I'm seeking soil property raster datasets with resolutions matching those of Sentinel or Landsat imagery, as SoilGrids data are currently available only at a 250m resolution. Therefore, I'm...

11 March 2024 580 3 View

Can anyone suggest how to calculate the dynamic rate constant for a reaction pathway?

Please, consider the unimolecular reaction perspective!

24 January 2024 3,902 0 View

Do you have any idea for numerical simulation software for polishing and finishing process?

I want to do a numerical simulation for the polishing and finishing of flat material. please suggest the name of the software

08 January 2024 7,326 2 View

How many bands of plasmid are we supposed to get after molecular cloning?

I am trying to clone ~3.8kb insert into a ~4.7kb plasmid vector. Things are fine upto transformation. However, during screening when I am isolating the plasmid, I am getting only one...

07 December 2023 6,381 3 View

What is the best free software for XRD data analysis?

Which free software is suitable for XRD data analysis and how can I get it?

19 November 2023 7,121 1 View

Azeotropic distillation: Benzene or Toluene?

I am currently trying to follow a synthesis protocol as follows : · To a flask were added 175 ml benzene, 18.1 g (0.18 mol) 3-Aminobutanoic acid, 40.0 g (0.21 mol) p-toluenesulfonic acid...

18 September 2023 676 0 View

How to predict the Guanine quadruplet repeats in bacterial genome?

I would like to predict the Guanine quadruplet repeats in bacterial genome. However, available tools predict different outputs, leading to conflicting results. Could someone please explain the...

11 September 2023 2,223 0 View

What are the differences between physical and functional core of a forest habitat?

Please suggest me a reference to this question.

21 June 2023 563 1 View

Should I include H atom into C3N5 when i am doing DFT modelling?

Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...

07 August 2024 8,414 2 View

Are there instances where molecules with larger molecular weights exhibit greater mobility than those with smaller molecular weights?

Hi, I know that low molecular weight (MW) molecules generally tend to have higher mobility, while high molecular weight molecules tend to have lower mobility. However, in my experimental...

06 August 2024 1,495 2 View

For an in-vitro drug release study, what molecular weight cut-off (MWCO) dialysis bag is required for a 117 kDa protein?

kindly reply me. Thanking you in advance.

05 August 2024 7,727 4 View

Binder for ZnO nanoparticles in graphite paste electrode?

I have been using paraffin, but the deposited ZnO still detach from electrode. What is the best binder to modify graphite paste electrode with ZnO nanoparticles?

03 August 2024 4,624 3 View

How to start a Molecular Dynamics Simulation?

Is it possible to conduct a molecular dynamics simulation to see the effects of a specific carbohydrate on the structure of lipids (e.g., micelle structure)? I am a beginner in this field and plan...

03 August 2024 3,371 3 View

Which will be the best software for the Hydration shell analysis with molecular dynamics?

I am using a windows system, what software I should use for hydration shell analysis with molecular dynamics?

02 August 2024 3,143 4 View

Can anyone provide me with molecular docking softwares/ websites?

Molecular docking software/ websites?

02 August 2024 8,704 7 View

Can we patent a process flow diagram developed using a process simulator but no actual cases is carried out?

Can we patent a process flow diagram developed using a process simulator but no actual cases is carried out? For example consider a process for certain product manufacture where a new process flow...

31 July 2024 781 1 View

CAD File of human's & rat's respiratory airways ?

Dear all, I am working on particle deposition in human's & rat's respiratory airways using CFD and I am looking for the 3D CAD file for my simulations (STEP or IGES format). If somone has such...

29 July 2024 1,092 2 View

How to restart MD without using checkpint file in GROMACS?

Dear All Gromacs User I would like to restart MD without using checkpint .cpt files? I heard there is a way for acheiveing this. Any input and sugegstions are most welcome. Thanking You Budheswar

29 July 2024 3,084 8 View

Uttam Pal

Bonded interactions are covered by the two body terms. Angles, dihedrals etc. are not covered.

Abdollah Golchoubi

Maybe the whole ZnO is considered as a single particle in those literatures.

If not bonded interactions can be taken into account by a force field like compass in which bonded interactions are described in detail.