What would be the X-ray diffraction intensity of a ternary compound with one atom spatially fluctuating inside the octahedra?

If a ternary ABC2 compound with two sublattices, say BC4 and AC8, where B and C are at the center of tetrahedra and octahedra respectively, suppose if A atom is randomly fluctuating inside the AC8...

23 January 2020 4,770 4 View

Is there a possibility of coupling between optical phonon and lone pair of electrons (lone pair electron-phonon coupling)?

The electron-phonon coupling is very common in condensed matter physics. But I am not sure if the same phenomenon is allowed between lone pair of electrons and phonon?.

26 November 2019 189 4 View

I have a high pressure data on EXAFS and I am a beginner on this topic. How to start EXAFS data analysis?

16 November 2016 3,208 3 View

How to reduce the chi square value of XRD pattern if its initial value is too high (10^7) by profile matching method?

I have solved the lattice type and space group of high pressure phase of a thallium based ternary ABC2 type compound which crystallizes in orthorhombic structure. I tried to fit the high pressure...

12 May 2016 6,369 23 View

Can I perform g_mmpbsa for protein-DNA complex? Will it give meaningful results?

In order to calculate the binding energy between protein and DNA, i run g_mmpbsa for my protein-DNA complex and i got big energy value number (-17894.45 kcal/mol). But i think the energy values...

18 November 2015 2,936 3 View

What is the procedure to run do_x3dna for gromacs 5 trajectory files?

Can anyone help me to run do_x3DNA (part of 3DNA tool) for GROMACS 5 trajectory files? I have installed it in a server, and run the command, and its showing segmentation error, so anyone who is...

22 February 2015 6,420 3 View

Is there any possible way to distinguish between ETT and TPQT from high pressure XRD, Raman and resistivity studies?

ARPES study is the direct evidence for the topological insulating state. However, some of the trivial insulators can be transformed into non-trivial topological insulators by alloying, applying...

03 February 2015 3,771 3 View

How to repeat an operation on an atom selection for multiple times in PyMol?

Hi, I am trying to construct a multi-layer fibril structure from a single layer in PyMol by translating the layer along the fibril axis. For now, I am able to use the Translate command in PyMol...

02 March 2021 4,569 4 View

How to define and get results (stresses) for certain points of a model in abaqus, using python? When the size of the model changes?

I want to do a parameter study of a aixsymmetric cylinder in Abaqus. I want to create several jobs where I get the stresses for 3 different points in my model. These points are defined. I wrote a...

01 March 2021 10,078 1 View

Which is suitable for use with Python? MySQL or SQL Server?

Which is suitable for use with Python? MySQL or SQL Server? What is your suggestion?

01 March 2021 3,422 3 View

How to arrange coordinates and extract climate dataset out of MPI-ESM-MR netcdf files?

Have a nice day everyone, I'm stuck in extracting datasets out of MPI-ESM-MR netcdf files because the latitude ranges from -3*10^6 to 3*10^6 and longitude ranges -5,9*10^6 to 5,9*10^6. Plus, the...

28 February 2021 912 3 View

Can anyone provide the Support vector regression code structure of LIBSVM MATLAB or python ?

Please, if Gaussian Parameter optimization is possible in this code structure

28 February 2021 278 3 View

How to modify Johnson cook equation in ABAQUS?

I wanted to add an extra parameter to the existing Johnson cook equation in the ABAQUS simulation. How to add those extra parameters. Ref: A modified Johnson-Cook material model with strain...

28 February 2021 4,841 3 View

No module named 'tensorflow.keras.backend.tensorflow_backend' ?

System Description Cuda 11.2 GeForce GTX 1080ti tensorflow version 2.4.1 keras version 2.2.0 python version 3.8 I was getting the below error when I try to run my code on the...

25 February 2021 6,673 2 View

Implementation of chance-constrained optimization problem via scenario approach?

23 February 2021 7,826 2 View

Bayesian decision trees and bayesian regression trees in Python and/or R?

I am looking for implementation of bayesian decision trees and bayesian regression trees in Python and/or R.. Do you know if the existing libraries support this

23 February 2021 6,689 3 View

Are there packages (R or Python) for simple models (bucket?) to assess soil water content?

Hi everyone. I am researching droguht effects on soil water drought. I am looking for already implemented functions in R or Python to estimate soil water content from precipitation,...

21 February 2021 2,084 1 View