Error while running the cif2cell script?

I am getting this error every time I run the cif2cell script, How can I solve the problem? $ cif2cell -f graphenerelaxed.cif -p quantum-espresso Traceback (most recent call last): File...

13 July 2020 6,425 1 View

How to install ShengBTE in ubuntu?

I am trying to install this software but it doesn't work

12 June 2020 6,352 1 View

Will it be sufficient to calculate properties of a material (in quantum espresso) using the unit cell only?

Will it be sufficient to calculate the properties of a material with the atoms in the unit cell only, like in the attached, or do I have to make a super-cell? what difference does it have?

22 May 2020 7,087 13 View

How can I calculated transport properties of layered materials across plane and in-plane?

I want to calculate the cross-plane and in-plane transport properties of layered materials using quantum espresso and boltztrap codes. I don't understand how to choose between in-plane and...

15 October 2019 5,573 2 View

How much does bead beating for cell lysis heat the samples (reg. pre-cooled adapters for the Qiagen Tissue Lyser II) ?

Hello, I would like to isolate total protein for phosphoproteomics using the Qiagen Tissue Lyser II (that we have in our department) for disruption of yeast lysis with glass beads. However,...

10 October 2019 8,861 3 View

How to do the COMET ASSAY for cell line?

Complete PROTOCOL needed

18 April 2016 7,269 3 View

Does anybody know any hepatocellular carcinoma cancer cell line control drug for treatment?

27 September 2015 2,148 9 View

Is anyone familiar with performing MTT assay for Plant extracts?

MTT assay concentration fixing stock solution perpetration and require volume for test.

04 March 2015 150 2 View

Can any one suggest Protocol for isolation of proteins from cancer cell lines?

protein isolation

05 February 2015 4,886 3 View

Suppose I have an AC current source and I want to combine them to give maximum sum, should I use series or parallel combination?

How is the sum of current calculated?

29 January 2015 8,738 3 View

How to analyze a particular region of my simulation box in GROMACS?

Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...

03 March 2021 9,989 2 View

How to quantitative analize the data of TNBS assay for gelatin?

Estemeed colleagues, I found some issues regarding the quantification of the data for TNBS assay. There are different protocols on how to perform that but it is clear to me the "fil rouge" that...

02 March 2021 2,616 1 View

Why almost every element would be metallized in sufficiently high pressure and low temperature?

(This statement is from wikipedia, BTW). What is so special about metallic bond that is limiting high-P low-T state of a matter (as long as individual atoms exist, not white dwarf of neutron star...

02 March 2021 3,309 2 View

Which fluorescent dye to use for measuring total ROS production?

Is DCFDA appropriate for measuring total ROS production, or can it only detect certain types of ROS? If I want to measure total ROS production, which dye should I use?

01 March 2021 9,447 3 View

How to formulate Energy minimization in Molecular dynamics simulation for alloys using meam potential?

during MD simulation, the atoms are not moving as per required. The problem (as per my observation) lies in energy minimization technique. upon application of tensile strain in x or y direction,...

22 February 2021 380 5 View

Magnetismic Gravity in the universe?

MAGNETISMIC GRAVITY What is magnetism? Something magnetic has a + and - charge. If 2 + or - are pushed if + and - are pulled. But what is the main reason for this? Why does magnetism have a pull...

21 February 2021 9,538 3 View

Has anyone succeeded in capturing uranium atoms in a fullerene structure?

Additional questions are: What are the encapsulating atoms? How difficult was the process and what rates were achieved? What factors most seriously affect the economics?

20 February 2021 3,134 5 View

How to get the vector of a specific vibration mode in phonon dispersion?

For example, I have this phonon dispersion(Fig. 1), and now I would like get vector of atoms which describes TA1 in P. I know v_sim can show vibrational animation of specific mode, but I do not...

20 February 2021 4,332 4 View

What are the potential shell well and atomic solvation parameters for the boron atom?

I have a protein-ligand docking project. The ligand contains boron atoms that are not detected by Autodock software. To solve this problem, it is necessary to introduce the boron atom to...

19 February 2021 1,236 1 View

How to combine two geometries in LAMMPS ?

I am trying to simulate contact angle of water on a quartz slab using LAMMPS. I have created and equilibriated the quartz slab and the water cluster separately. Now I want to create a composite...

17 February 2021 5,884 2 View