OPLS AA force field angle coefficients?

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How to calculate Raman Spectra using VASP?

Is there any specific method to calculate raman spectra using vasp?

10 June 2024 872 1 View

Energy density calculation from Simulations?

I have calculated specific capacitance of the supercapacitor system but how can I calculate the energy density if I have data for capacitance at each provided voltage

10 May 2024 5,297 0 View

How many wild type of rodents for study of zoonotic diseases?

Please suggest how many rodents required for any study wild type rodents

04 April 2024 4,483 0 View

Motivational strategies used to promote learning in primary classrooms?

This study aims to investigate motivational tactics suitable for elementary classrooms, emphasizing their crucial role in shaping students' attitudes towards learning. It acknowledges the...

18 March 2024 7,625 1 View

We found a Raman peak in the silver powder around 1000 cm-1. What could be the origin of this peak?

As we know, for Raman spectroscopy, a change in dielectric constant is required w.r.t. phonons, which does not apply to metals. Therefore, pure metals are Raman inactive. Also, this 1000 cm-1 peak...

02 March 2024 1,856 4 View

What shall be done in case most of the Vibrating Wire Instruments Installed in your dam are not working?

Vibrating wire instruments are installed for health monitoring during dam construction. But, with time, most instruments stop working and are useless. The continuous health monitoring of the dam...

04 December 2023 9,461 4 View

Integral capacitance to energy density?

Via MD simulations we have calculated integral capacitance for one electrode in a super capacitor system. Is it possible to calculate the energy density using this?

04 December 2023 1,794 1 View

How much electricity does a hand held 3D scanner use ?

What is the minimum amount of electricity consumed in scanning an object for five minutes

04 November 2023 8,954 0 View

How we can access the reference soil sample from any ecoregion (I need from southwest of Hungary)? #georeference #soil ?

A higher resolution is sought here. Any help or link which provide credible, georeferenced reference soil sample with chemical analysis will be better. The details will be used to publish an...

23 September 2023 4,084 6 View

BrainStorming: Pollution Prevention, Mitigation and Sustainability: future frontiers?

What are the future directions of research in Pollution Prevention, Mitigation and Sustainability? What are the current levels of pollution and their consequences on the quality of life and health...

19 September 2023 3,809 0 View

How to increase simulation box size?

We intend to study the interaction between peptides and polymer (like PP, PE and PS) through MD simulations using Martini force fields ( Martini 2 for PP and Martini 3 for PE, PS). We have...

08 August 2024 4,842 0 View

1. If I can quantize the atom using this hyperbolic spiral and classical physics, could nature do the same?

If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...

07 August 2024 5,343 2 View

Gromacs first step of minimization ?

I have face this problem anyone help me how to solve this issue ?which is below Fatal error: There are inconsistent shifts over periodic boundaries in a molecule type consisting of 78 atoms. The...

07 August 2024 2,598 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

Why reactivity isn't increased with more empty spots in valence shell?

If from a geometric perspective the non-halogens, non-noble gases have more empty spots in their valence shell, and the filling/exiting of any of the empty spots in the shell constitutes a...

03 August 2024 4,787 2 View

Why do paired electrons atoms produce no magnetic field lines?

If you think of electrons with spin as bar magnets, you know bar magnets of opposite polarity as long as they're not occupying the same spatial location don't cancel out each other's magnetic...

03 August 2024 3,927 2 View

When I simulate for S parameters using ADS, I have faced this issue that I have attached. Please anyone clarify me?

...

31 July 2024 1,671 3 View

How can you draw a coordinate bond between a metal and donor atom in metal complexes, using discovery studio visulizer software?

Hello,, The metal complex ligand appears incomplete in the screen of the discovery studio visualizer

30 July 2024 3,354 1 View

How to do pca analysis of c-alpha atom of the protein?

i m interested in pca analysis of c-alpha atoms in gromacs for that i used the following gmx_mpi covar -s mdca.tpr -f mdca.xtc -o eigenvalca.xvg -v eigenvecca.trr -av average.pdb -n index.ndx but...

30 July 2024 1,607 1 View

Wrong out put for gmx x2top?

Dear users, I would like to simulate a zeolite structure in gromacs. I got the .cif file from IZA expanded in one direction in Materials Studio and exported a .pdb file. However, when I want to...

24 July 2024 367 4 View