Any specific keywords to be incorporated
Every time in the NVT equilibration of the protein in the MD simulation using Gromacs, we are getting a termination on the run with an error stating segmentation fault (core dumped). The nvt.mdp...
01 February 2018 7,281 3 View
Is it a correct strategy to arrive at the signs by analogously comparing the same data set in Gaussian?
08 September 2014 4,523 0 View
I am staining some brain sections stored in cryoprotectant that express a Histone H2B- GFP fusion protein that were generated ~10 years ago. I know I need to enhance signal with an anti-GFP...
07 August 2024 5,338 2 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
The political participation of the Kirat Rai community in Nepal has evolved significantly over time: Historical Context Historically, the Kirat Rai people, like many indigenous groups in Nepal,...
05 August 2024 5,950 1 View
I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...
31 July 2024 631 4 View
How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...
28 July 2024 9,165 2 View
The resin bonded carbon containing refractories are aged before use. How time of aging is determined? And mechanism behind aging.
23 July 2024 3,205 0 View
For a partition of an integer \lambda, what does the difference \lambda_j - \lambda_{j+1} represent in relation to the conjugate partition, , with \lambda_j being the j-th element of \lambda?
23 July 2024 8,008 1 View
Hi everyone, I'm working on calculating the activation energies for some redox reactions using Gaussian, Here are the reactions I'm interesting: Py•−+ 3O2 → Py + 3O2•− Py•− + 1O2 → Py + 1O2•− Is...
18 July 2024 4,418 3 View
The adsorbate is Arsenic and the adsorbent is a soil
18 July 2024 332 8 View
Hello, I'm trying to create parameter and coordinate files for a drug (PRG-A01) found on the following page: http://www.probechem.com/products_PRG-A01.html I used the guide made by Michael...
17 July 2024 3,472 3 View