Hi... how to analysis(CPMD) in quantum espresso ?

25 February 2020 1 852 Report

i have done cpmd in quantum espresso calcium ion with a number of water molecules.

Can someone suggest some way to visualize the trajectories and simulation analyze the radial distribution function?

When deal with MD, you always will ask such the questions. But the most general answer is to get a minimal knowledge in programming. Writing some small script, you can read corresponding .pos file and build RDF, convert coordinates into angstroms and get multi-frame XYZ file, suitable for the most of visualization codes, such as Avogadro.

Badges
Science topic

More Afsaneh Ghahari's questions See All

Does anyone know why the congo red optical density decreases after connecting to alpha sinuclein fibers for me?

after fibrillation, congo red optical density decreases to 0.4 from 0.5

01 September 2023 7,093 0 View

Is it possible to use ozone as the input gas source of cold plasma?

I have seen in many studies, oxygen is used as the plasma gas source to produce ozone in the plasma chamber. But my first question is, are there any advantages if ozone is directly used as the...

03 August 2023 9,035 2 View

How shall I resolve the problem of intraction of shell and truss element?

Hello.I am running a simulation on the stress distribution over the airship envelope and try to analysisthe effect of adding more cable on the envelope body to decreas the overall stress. I am...

02 August 2023 8,086 0 View

Is it possible to obtain charge distribution or partial atomic charge with Material Studio software?

I want to get the atomic charge of the molecule that is adsorbed on the surface of the metal, is it possible with Material Studio software?

01 May 2023 9,905 2 View

Is there any clear standard tables, standard dimensions of carnivores enclosure?

I need standard of enrichment and dimensions animal enclosure (with emphasis on carnivores) in zoo and safari park. Is there any clear standard tables, abstract file or clear metric? thanks

27 January 2023 6,002 2 View

How can use adsorption locators tools in materials studio?

Hello I want to do an absorption calculation with Material Studio software using Monte Carlo method. But the calculations are stopped, and I get this message. "Unable to load the requested...

02 September 2022 3,697 3 View

Dipole moments of polyelectrolytes?

Does anyone know dipole moment values of cationic Poly(2-(methacryloyloxy)ethyl trimethylammonium chloride) and anionic poly(3- sulfopropyl acrylate potassium)? Are there any references reporting...

21 May 2022 3,933 4 View

Are there any websites or agencies that provide Casual or Hyper Casual User Data?

Hi everyone. I am looking for some user data like age, gender, and playtime from Casual or Hyper Casual games/players. Are there any websites, game studios, or agencies that provide such data for...

12 April 2022 390 0 View

How to solve gmx pdb2gmx errore in gromacs?

I am trying to use vnc viewer to take control of a computer in another location to simulate a protein using Gromacs 5.4.1. In the first step of simulation I am using GROMOS96 54a7 force field and...

12 October 2021 2,577 6 View

How to enable USER-REAXC package in Lammps?

I am also going to use REAXFF for my model, but I have a problem at the very beginning step. I have installed the USER-REAXC package using make-yes-reaxc, and with make ps, it is shown "yes", and...

29 September 2021 8,141 1 View

How can we differentiate between calcite, dolomite, siderite, magnesite and ankerite minerals in carbonatite rocks in thin section under op microscop?

How can we differentiate between calcite, dolomite, siderite, magnesite and ankerite minerals in carbonatite rocks in thin section under optical microscope?

07 August 2024 2,132 3 View

XRD Analysis is showing only Calcium carbonate. It is not showing other compounds. Can anyone help me get the other compounds?

XRD Analysis is showing only Calcium carbonate. It is not showing other compounds. Can anyone help me get the other compounds

04 August 2024 3,019 3 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

Looking for help on sem image analysis?

Hello I am conducting a microstructural analysis of a soil treated with lime. The following sem images are of the untreated s1 and treated soil s3. The untreated soil contains quartz calcite...

01 August 2024 572 0 View

How can I use DFT-D3 correction ( Siesta version 5.0.1)?

Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...

27 July 2024 5,748 0 View

MDCI module in Orca software?

Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...

21 July 2024 1,632 0 View

How can I calculate spin texture using Quantum Espresso for non-colinear case ?

I want to calculate the spin texture for the electronic band structure obtained from SOC calculation. Is there any way for calculation of spin texture using quantum espresso??

19 July 2024 8,571 1 View

A twin-shaft kiln or a rotary kiln for lime production 1 class? if compressive strength of limestone is low 60 MPa?

My research work is related to the calcination of limestone. I have a complex question and would like to consult with experts in this field. Could you please advise which kiln to choose (a...

18 July 2024 1,390 2 View

What are the future implications of quantum computing on image processing algorithms?

Image Processing Algorithms, Quantum Computing.

17 July 2024 7,958 2 View

Given the current advances in Super Computation and Quantum Computing, what are the missing link between the Applied AI and Ultra Smart Cyberspace?

In recent years, quantum computing has emerged as a groundbreaking technology with the potential to revolutionize various fields, including artificial intelligence (AI). AI has already made...

17 July 2024 1,398 3 View