What is the free space (aperiodic) boundary condition and how it differs with non priodic one?
I mean why while all the necessary proteins are existed in a normal cell, the extrinsic apoptosis never occurs? Is it because of the hierarchical processes starting with Fas_FADD binding?...
09 October 2019 6,757 3 View
Hi all, Actually I'm going to evaluate the protein_protein interactions and find the hot spots using machine learning technique. Any decent references and/or suggestions for me as a beginner?
08 September 2019 490 5 View
Hi all, Does anybody know a code to generate atomic coordination of graphdiyne and graphenylene?
10 November 2018 8,932 0 View
The delivery hydrogen uptake was specified to the difference between H2 uptake at charging pressure (say 100 bar) and discharging pressure (say 5 bar) both at the same temperature (e.g. 77 K). But...
09 October 2018 4,476 3 View
Dear all, Is Car-Parrinello MD not suitable for zero-band-gaped materials like metals? If so, then why?
06 July 2018 4,944 7 View
Dear all, During the PW-DFT calculations, how do you determine the occurrence of total energy convergence vs. energy cutoff for wavefunctions? I mean is that ok when the total energy difference is...
08 September 2017 2,017 3 View
Take your chance to find out what's going on there in time less than 3 minutes. Good luck * All is about the slopes ^_^
31 December 2016 2,072 2 View
Assume I need a random number between 0-100. What is the difference if I 1. generate a single random number in the range 0-100. 2. generate a single random number in the range 0-10, and square...
31 December 2016 1,866 15 View
Dear LAMMPS users I was going to run a MD simulation with about 24000 atoms on 8 threads parallel calculations, but I get the following error after 450 cycles: Process 3 exited without calling...
10 November 2016 2,453 3 View
Dear all, What is the difference between Car- Parrinello MD (CPMD) and varriable cell CPMD (vc-cp) in Quantum Espresso? Does it mean that the simulation is performing in NPT enssemble instead of...
08 September 2016 2,677 3 View
"PUBLISHING IN A SCOPUS JOURNAL" Researchers are now at a cross road. The critical need to publish in a Scopus or ISI, etc journal is ever vital. Journal Publication fees must be submitted....
10 August 2024 8,621 1 View
Hello experts, Does anyone know any free software about retention index prediction ?
08 August 2024 7,403 2 View
What should be the equation for halfway bounce back boundary condition for flow field with forcing term?
08 August 2024 7,938 1 View
I am trying to simulate vehicular loading on an orthotopic steel deck bridge section in ABAQUS software. The red arrow mark in the attached figure indicates the direction in which the vehicle will...
08 August 2024 719 0 View
If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...
07 August 2024 5,343 2 View
Let's say we have a standard, regular hexagonal honeycomb with a 3-arm primitive unit cell (something like the figure attached; the figure is only representative and not drawn to scale). The...
07 August 2024 1,937 1 View
I am experimenting with cancer and non-cancer cells in a 12-well plate for 4 days with a seeding density 1*10^4/well, however, I noticed that the control group growth rate slows down on D3. Should...
07 August 2024 2,283 2 View
Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...
07 August 2024 269 3 View
Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...
07 August 2024 8,414 2 View
In order to show people the beauty of control and enhance enthusiasm for learning control theories, are there any good simple systems or platforms to recommend?
05 August 2024 10,034 1 View