MD simulation of ZnO

More Sasthi Mandal's questions See All

SCF error. SCF has not converged. Gradients and post-SCF results would be GARBAGE!!

Hi there, I am running a job of ZnO with some ligands in gaussian 16. After running for 5 minutes the error comes that is SCF has not converged. scf error. If anyone help me out of the problem...

01 January 1970 4,207 6 View

How to identify the atoms causing the vibrations of a given frequency?

Hi everyone, I have a frequency log file from gaussian. I see the frequency inside the file. Is it possible to determine the involving atoms which causes the vibration of that particular...

01 January 1970 4,584 2 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.