Anyone having expertise on MedeA with VASP for electronic structure calculations of materials. Please respond..?

Mirwaiz Rahaman @Mirwaiz_Rahaman

02 February 2018 1 4K Report

First principle simulation of Semiconducting nanomaterials with VASP.

Emmanuel Igumbor

Yes, I am currently using MedeA VASP

Badges
Science topic

More Mirwaiz Rahaman's questions See All

How the metal droplet forms in Vapor-Liquid -Solid growth. Is it the substrate which makes alloy with metal or target material?

VLS growth of 1D nanostructure.

04 May 2017 7,653 3 View

How to deposit thin film of PEDOT:PSS on ITO coated PET by spin coat. 483095 ALDRICH 1.3 wt % dispersion in H2O, conductive grade. Should I dilute it?

04 May 2016 8,555 3 View

VASP recognize my insulating alloy structure as not insulating?

Hi, Recently I was running VASP to calculate the spontaneous polarization of my alloy structure. I followed the instructions in this PDF wrote by Dr. Nabin (Nabaraj) Pokhrel, below is my INCAR...

07 August 2024 486 5 View

What is the solvent for 8YSZ nano material?

I need to do some experiment with it in liquid form.

07 August 2024 613 3 View

Conjugation of PEG-Amine to an Amino Acid Using EDC?

I am attempting to conjugate PEG to an amino acid at the C-terminus, for the purposes of producing nanoparticles. I have been told that PEG modified with amine groups can be used for this purpose,...

31 July 2024 2,033 1 View

What is the relationship between protein structure and N or C terminal tagging choosing?

I want to do 2,3-butanediol dehydrogenase(BDH) enzyme purification to confirm its activity for 2,3-butanediol. Before that, I need to confirm which N or C terminal tagging is better for enzyme...

28 July 2024 366 3 View

How to build a heterostructure of two materials having different space group?

How to build a heterostructure in VESTA/VASP of two pristine materials having different space group and structure?

27 July 2024 739 2 View

Reason for discontinuities in my Band structure?

Hey All! I am wondering what might be wrong with my band structure. I did the calculations using VASP and plotted the results using Origin. Although I have tried changing various input...

25 July 2024 2,920 11 View

How to estimate a protien's size using Chimera or PyMol? how correct this estimated can be?

I need to know the approximate size of my target protein for Negative-stain EM. I have an alpha-fold predicted structure of the protein. I do not see any turtorial on internet for estimating the...

21 July 2024 5,732 3 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

Is it possible to run the AIMD within a system using virtual crystal approximation (VCA)?

I want to study the thermal properties of a mixed system which is constructed by virtual crystal approximation in VASP. When I try to run the ab initio Molecular Dynamics of this system in VASP, I...

19 July 2024 6,569 3 View

How to extract binding energy from pv.maegz file without using Schrodinger?

I have conducted virtual screening using Schrödinger on a database of 17,000 molecules. Unfortunately, I cannot use the system with the Schrödinger license at the moment. I am trying to find a way...

18 July 2024 2,881 4 View