Hi all,
Does anybody know a code to generate atomic coordination of graphdiyne and graphenylene?
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
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
What is the free space (aperiodic) boundary condition and how it differs with non priodic one?
05 June 2017 810 0 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
I want to explore the long-term effects of incarceration on a youth's developing brain. I also want to explore research that looks critically at incarceration and punitive measures as the primary...
12 August 2024 862 0 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
I am working on Abaqus/Explicit(Quasistatic ) for the deformation of the auxetic structure model. Please explain how the plastic input value should be considered from the true stress-strain curve...
05 August 2024 454 3 View
A Markov-like Model for Patient Progression" Markov Chain Monte Carlo (MCMC) Markov Chain Monte Carlo (MCMC) is a powerful computational technique used to draw samples from a probability...
05 August 2024 10,079 0 View
kindly reply me. Thanking you in advance.
05 August 2024 7,727 4 View
Hi everyone, If you have written or come across any papers where Generalised Linear Mixed Models are used to examine intervention (e.g., in mental health) efficacy, could you please share the...
04 August 2024 4,130 4 View
Please go through my Abstract. I can also share a proposed Thesis Outline.
04 August 2024 2,077 0 View
I am working on a SEM model where i have 7 latent variables (6 exogenous and 1 endogenous). In AMOS when I co-vary the exogenous constructs, only 2 paths are coming significant out of 6. But when...
03 August 2024 6,028 4 View
Is it possible to conduct a molecular dynamics simulation to see the effects of a specific carbohydrate on the structure of lipids (e.g., micelle structure)? I am a beginner in this field and plan...
03 August 2024 3,371 3 View
I am using a windows system, what software I should use for hydration shell analysis with molecular dynamics?
02 August 2024 3,143 4 View