How to calculate the acceleration/velocity of different molecules in an MD Simulation?

Hi, If I am performing an MD Simulation in which the two groups/molecules are moving in a direction on applying a force on the system, how would I calculate the velocities/acceleration of the two?...

08 February 2021 9,525 4 View

Why the difference between degrees of nonclassicality of the input states is required for nonzero entanglement in the output state of a beam splitter?

By considering two single-mode Gaussian states at the input of a beam splitter, it is seen that the entanglement of the output two-mode Gaussian state depends on the difference between the degrees...

22 January 2021 3,490 3 View

Model reduction using Machine Learning techniques (...see description) ?

If we have a SISO dynamical system, for reduced order approximation using ML algs, do we need to take (frequency/ time domain) samples of Impulse response/TF Then to approximate this input/output...

08 January 2021 7,720 3 View

Is there anyone who can help me parameterizing theligand molecule with AMOEBA polarizing force field for using it in AMBER?

I am able to generate the parameter topology files for protein and water box using TINKER but am not able to generate these for my ligand as it is finding no atom types and atom class in TINKER....

17 December 2020 4,309 1 View

Can anyone please help me using polarizable force fieild in Amber18?

I am using force field ff02 and water model POL3. I am having difficulty in minimizing the system. In the Minimization output file after 100 steps of minimization EPOLAR = ************ EEL =...

17 December 2020 334 3 View

Future of construction systems?

Do you think that the automatized 3D-printing technique will replace the traditional building method?

10 December 2020 2,052 12 View

Gate All Around vs Continuous FinFET Thermals?

Can anyone help me know/compare the thermal challenges and limitations that gate all around have over normal continuous Fin devices. I understand that current density are bound to increase but...

20 December 2019 9,687 5 View

Why it gets slight shifted in (FT-IR measurement) peak location and change the relative intensity of the PEGs peaks?

In FT-IR spectroscopy measurement for pure PEG8000 and PEG8000/1wt%GO nanocomposite films , why it gets slight shifted in peak location and change the relative intensity of the peaks?

07 February 2019 4,094 5 View

Why did the indirect optical energy gap decrease with increasing the molecular weights of pure PEG and with the adding of 1wt.% GO?

Both the allowed and forbidden indirect transition optical energy gap values for three polymers of PEG and its nanocomposite films with GO: PEG4000, PEG8000 , PEG20000 and PEG/1wt% GO (prepared by...

31 January 2019 318 3 View

Under any temperature and pressure can be prepare a homogeneous solid solution from the Al-Ni-Cr alloy?

14 January 2019 7,623 9 View

error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

error in modelling model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

MGL tools

20 June 2021 0 0 View

what is the simplest definition of ion exchange capacity

What this unit identifies for the ion exchange capacity ca. 0.92 meq. g-1. I am a newcomer in the membrane area. I just started. I highly appreciate your help

08 May 2021 0 0 View

what is the simplest definition of ion exchange capacity

What this unit identifies for the ion exchange capacity ca. 0.92 meq. g-1. I am a newcomer in the membrane area. I just started. I highly appreciate your help

08 May 2021 0 0 View

i have some problem with chtMultiRegionSimpleFoam

--> FOAM FATAL ERROR: Maximum number of iterations exceeded From function Foam::scalar Foam::species::thermo::T(Foam::scalar, Foam::scalar, Foam::scalar, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar) const) const [with Thermo = Foam::hConstThermo >; Type = Foam::sensibleEnthalpy; Foam::scalar = double; Foam::species::thermo = Foam::species::thermo >, Foam::sensibleEnthalpy>] in file /home/ubuntu/OpenFOAM/OpenFOAM-4.1/src/thermophysicalModels/specie/lnInclude/thermoI.H at line 66. FOAM aborting #0 Foam::error::printStack(Foam::Ostream&) at ??:? #1 Foam::error::abort() at ??:? #2 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::calculate() at ??:? #3 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::correct() at ??:? #4 ? at ??:? #5 __libc_start_main in "/lib/x86_64-linux-gnu/libc.so.6" #6 ? at ??:?

24 March 2021 0 0 View

Can we classify HV and LV lines based on line length?

I have dataset which shows the length of power lines. I need to classify the lines based on the line length. Is there a rule to classify the High voltage (HV) and low voltage (LV) lines based on...

03 March 2021 4,116 4 View

Polymer composites suddenly solidifies?

I am making polymer composite by solvent mixing method. When I am trying to add filler solution in polymer solution it quickly get solidified. How to make them then uinform? It doesn't give time...

03 March 2021 7,540 4 View

How to increase a model accuracy ?

dear community, my model is based feature extraction from non stationary signals using discrete Wavelet Transform and then using statistical features then machine learning classifiers in order to...

03 March 2021 6,994 5 View

What is the production process of CaFe ferroalloys?

I looking for ferro calcium production process

03 March 2021 1,755 4 View