What tool is simple and effective for simulating MANET's?

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Error during installation of quantum espresso develop version?

During installation of Quantum Espresso (develop version), a successful parallel environment detected on running "./configure" command. However, on running "make all" command getting error which...

14 December 2023 4,286 3 View

How to resolve elastic package error?

Dear qe users how to resolve this error >>>> Please choose the order of the elastic constant (choose 2 or 3): 2 .... Oops NOTICE: ElaStic found "ElaStic_PW.in". It will be used as...

17 October 2023 3,309 0 View

Error while running epw.x in Quantum Espresso, How to resolve this?

Dear qe users please suggest where I'm wrong %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%...

04 October 2023 4,646 0 View

How to plot scattering rates as a function of temperature?

Hello, I have the results for scattering rates, from epw software, but am wondering how I can plot the graphs of scattering rates as a function of energy as we have in this paper fig 6(a).Effect...

14 September 2023 9,709 1 View

Error while running epw.x in Quantum Espresso, How to resolve this?

Dear QE users, I am running epw.x in quantum espresso and getting an error attached here. Please suggest me to what to do on this. Thanks, Sujata ############################################...

11 September 2023 8,942 9 View

How to plot Polar diagram for Young’s modulus Y and Poisson’s ratio ν ?

We want to plot polar diagram for young modulus and Poisson's ration for 2D monolayer material. If have any script or software please suggest me. Image are attached here. Thank You,

16 August 2023 238 1 View

Problem regarding vc-relax in 2D-material?

I'm facing a problem with vc-relax optimization. Our structure is hexagonal and I apply a vacuum in the z-direction for 2D material and run this optimization. After optimization, the vacuum...

26 July 2023 5,488 2 View

I want to calculate vibration frequencies?

I did the following steps: > 1) opt the system > 2) use the opt files for force constants matrix (is OK). > 3) use fcbuild command and the following error was printed out: > >...

01 June 2023 4,389 0 View

Can anybody help me to get Oceanography/coastal mapping tutorial for arc/gis-pro?

Kindly help me to get a tutorial comprising GIS shape files/raster data to conduct a training programme by using arc/gis-pro for Physical oceanography/coastal mapping (Geology). We have Arc/GIS...

05 February 2023 9,109 3 View

Where we download BoltzTrap2 tar file for Linux operating system ?

Dear researcher Please suggest me where we get BotzTrap2 tar file for Linux because I have need BoltzTrap2 for calculation of thermoelectric properties of material

12 October 2022 788 3 View

Text-Communication from the M1 Hand Area using BCI—and then there is Elon Musk?

Willett, Shenoy et al. (2021) have developed a brain computer interface (BCI) that used neural signal collected from the hand area of the motor cortex (area M1) of a paralyzed patient. The...

10 August 2024 7,180 0 View

GC-MS retention index prediticon?

Hello experts, Does anyone know any free software about retention index prediction ?

08 August 2024 7,403 2 View

How to calculate CCS for Sodiated adduct ions and Multiply Charged Ions?

I'm currently working on calculating the collision cross section (CCS) for various ions, and I'm facing challenges when dealing with sodiated and multiply charged ions. Most of the resources I’ve...

08 August 2024 8,329 0 View

"A Markov-like Model for Patient Progression"?

A Markov-like Model for Patient Progression" Markov Chain Monte Carlo (MCMC) Markov Chain Monte Carlo (MCMC) is a powerful computational technique used to draw samples from a probability...

05 August 2024 10,079 0 View

How to use Density Functional Theory to calculate carrier mobilities of solid system?

Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...

04 August 2024 8,894 1 View

How to develop an academic literacy program for engineering at the higher education level?

Information literacy in higher education integration with curricula engineering

04 August 2024 5,368 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

How to Compress Information Neurally?

Samuel Morse, the inventor of the Morse Code, understood that certain letters in the English language occurred more frequently than others (Gallistel and King 2010). To deal with this, Morse used...

01 August 2024 4,456 2 View