Warning the largest distance between excluded atoms is 1.390 nm, which is larger than the cut off distance. This will lead to missing long range corrections. I am attachingthe supporting file for future information.
I recently came across an anatomy text by Carl Moller that was published in 1915 but it is in German or Dutch neither of which I can understand. I would like to know if there is an English...
10 August 2024 4,346 1 View
I am writing a paper as a part of my course. I am new in London and was wondering that what publications should look upto?
21 July 2024 3,538 1 View
I am working on carbonic anhydrase immobilization into MOFs. I am facing problems with low enzyme loading.. The other issue is that when using p-NPA activity test to detect the activity of the...
20 July 2024 1,439 3 View
Hi all, I am trying to use mixed effect model to analyze my data, which including a baseline measurement for my exposure (A), and repeated measurements for the outcome (B). I do have some...
17 July 2024 8,682 3 View
i need to know the required time
15 July 2024 4,796 2 View
e.g. moment one: square in its normal state moment two: square after cutting large trees and replacing them with dwarf trees.
12 July 2024 8,258 5 View
please give me the scoring system of Academic stress scale developed by Rajendra and Kalikapan?
11 July 2024 2,054 3 View
Anyone kindly tell the name of software that make this graph quickly and also tell how we add vertices or lines in this graph with equal distance to get next dimensions of this graph ( i mean how...
11 July 2024 4,499 2 View
I participated in 2 research projects in which I was responsible for part of data analysis and figures production. Also, I spent hours trying a new statistical approach -for me- to implement in...
10 July 2024 1,226 5 View
I am simulating 1 cell of PEM with an area of 50 cm². The mesh has an orthogonality of 0.2 for the channels and bipoar plates (polyhedra) and a quality of 1 for the active zones (hexagonal). The...
26 June 2024 2,358 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 5,342 2 View
I have face this problem anyone help me how to solve this issue ?which is below Fatal error: There are inconsistent shifts over periodic boundaries in a molecule type consisting of 78 atoms. The...
07 August 2024 2,598 1 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
If from a geometric perspective the non-halogens, non-noble gases have more empty spots in their valence shell, and the filling/exiting of any of the empty spots in the shell constitutes a...
03 August 2024 4,787 2 View
If you think of electrons with spin as bar magnets, you know bar magnets of opposite polarity as long as they're not occupying the same spatial location don't cancel out each other's magnetic...
03 August 2024 3,927 2 View
Hello,, The metal complex ligand appears incomplete in the screen of the discovery studio visualizer
30 July 2024 3,354 1 View
i m interested in pca analysis of c-alpha atoms in gromacs for that i used the following gmx_mpi covar -s mdca.tpr -f mdca.xtc -o eigenvalca.xvg -v eigenvecca.trr -av average.pdb -n index.ndx but...
30 July 2024 1,606 1 View
Hello everyone, I am running DFT with CP2K software at 1200 K, 1 bar with a periodic system of 64 Al atoms + 2 CO2 atoms. However, I am seeing my temperature slowly increase to >4000 K and my...
22 July 2024 3,177 0 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 3,471 3 View
During the preparation of a ligand molecule in autodock or openbabel Cl atom is not showing in the .pdbqt file whereas it was present in the pdb and sdf file. Due to this Cl atom is not showing in...
13 July 2024 3,486 6 View