Hi, my understanding is that the TEBEG and TEEND tag regulate the temperatures of a run for conventional ab-initio MD (IBRION = 0). Do these tags also apply for the damped-MD run (IBRION=3)?
I have a gromacs system of C60 fullerene particles dispersed in PMMA chains. The potential energy of the system turns out to be positive. Is this normal? (I did test both the components separately...
11 December 2019 1,533 4 View
I am trying to calculate interactive force between two metal atoms and was wondering if there's any way VASP may be used to calculate vdW forces using higher order techniques such as RPA.
04 May 2017 8,508 3 View
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
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
Hi, I know that low molecular weight (MW) molecules generally tend to have higher mobility, while high molecular weight molecules tend to have lower mobility. However, in my experimental...
06 August 2024 1,495 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
kindly reply me. Thanking you in advance.
05 August 2024 7,727 4 View
Exism movements after gaining power within liberal democracies under majority rule and independent rule of law system become permanent dictatorship threats, but why this is the case is not clear...
04 August 2024 8,125 3 View
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
What is the most suitable experimental setting to understand the consequences of a particular gene: (1) targeted degradation of the specific transcription factor (TF) of the gene, followed by...
04 August 2024 6,265 1 View