DFT- B3LYP calculations of functionalized cellulose monomer ?

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Is There Any Feasible Method To Test Fluorescent Compounds Other Than Fluorescence Spectrometers ??

Is There Any Feasible Method To Test The Efficiency Of Fluorescent Compounds Other Than UV Spectrometers ? Suggestions Would Be Appreciated !

02 March 2021 5,785 3 View

What is the characteristic length to determine the Reynolds number for the scattered turbulent fluid flow?

Dear all, I just saw this example in FB on the difference between laminar flow and turbulent flow. The flow from a pipe hits the sink and scattered. The flow from the pipe is characterized as...

02 March 2021 1,999 5 View

I am interested in medicinal chemistry field, which books are highly recommended to learn from?

I am at the beginner level in drug design and drug discovery, and I am interested to learn more about this field. Which books are highly recommended to start from and gives me all essential...

02 March 2021 8,437 2 View

Could you please recommend some good journal that accept very long revie papers (approximately 6000+ words) in neurosurgery, cancer biology ?

01 March 2021 8,087 3 View

Does anyone have kinetic and kinematic dataset for gait classification?

I want to differentiate between normal and abnormal movement. For this reason, I am looking forward to this type of dataset.

01 March 2021 9,485 1 View

How to assign different material properties to each element in Abaqus ?

Hello, I am writing a python script to generate my model and write the input file. The problem is I have 1000 elements in my mesh and I want to assign different material properties to each...

01 March 2021 9,511 3 View

How to choose ANN number of hidden layers and nodes?

Hello, Could you please share any interesting research explaining how to choose the number of hidden layers and nodes per layer in case of regression problems using ANN? Thank you, any help would...

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What is the best way to calculate the angles of twist for concrete columns subjected to torsional moment using finite element software?

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26 February 2021 3,806 2 View

How to identify what type of fillers are in a polymer?

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24 February 2021 1,356 8 View

Can't recognize exact phase and PDF card no of Silicon carbide in XRD?

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MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

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fatal error

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fatal error

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flexibility of polymers chain

effect of double bond on the flexibility of polymers

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Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

Could you recommend any books about Number Theory?

Beginner level books. High level books. Analytical Number Theory. Algebraic Number Theory. Combinatorical Number Theory. Books about partitions. Books about primes.

03 March 2021 7,174 5 View

Resistor definition in Piezoelectric bimorph with ANSYS workbench

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02 March 2021 0 0 View

Prasanta Bandyopadhyay

Ahmed Fouzi Tarchoun Sir,

I think I can help you. For the first querry, No I have not. For the second querry i have to ask a few things.

Which software do you use for it?

Number of atoms of your calculation.

This is a big structure indeed. Okay here what you can do,

Install Avogadro or molden to draw the input.

If you have Linux OS, you have variety of options. GAMESS, PSI4. Psi4 is easy to install and rapidly growing user community. You need a rather good internet connection to install it.

I am providing a link by which you can see the installation procedure.

Happy computation.

https://youtu.be/sTkCL37A64E

Ahmed Fouzi Tarchoun

Dear Prasanta Bandyopadhyay

thank you for your help