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Lost atoms in LAMMPS - Matter Modeling Stack Exchange HI @Magic_Number, after running with more recorded timestep, I think the main reason is because the molecule pass through zlo and have atom deleted, as result, the bond connecting that atom is lost But I know having a fixed z boundary is possible to run because that's what I found from several lammps papers
What are the types of bond orders? - Matter Modeling Stack Exchange Laplacian Bond Order This method is an extension of the QTAIM (Quantum Theory of Atoms In Molecules) concept of using the Laplacian of the electron density ∇2ρ ∇ 2 ρ to characterize bonding Standard QTAIM just uses the value of ∇2ρ ∇ 2 ρ at bond critical points (minimum electron density along the bond, max along orthogonal directions), but these values are unintuitive and often
Scanning two bond lengths G-16 - Matter Modeling Stack Exchange When you are scanning two bond lengths in Gaussian, you step once through the first bond scan, and complete stepping through the second bond scan For example, consider the case where you are scanning the bond lengths of C-Cl and C-H in chloromethane The code will first increment the bond length of C-Cl, and will then scan the C-H bond while keeping C-Cl bond constant This will result in a
How may I estimate the bond energy of a molecule? Can I estimate the bond energy by running a single Gaussian calculation of the fragments at very long separation (say, 40 angstroms)? Or do I have to calculate each fragment without the other?
Maximum bond length in Vesta - Matter Modeling Stack Exchange I need some cutoff radii to count bonds between different atoms in my system When a cif file is opened in Vesta, there are some default values of min and max bond lengths between two atomic speci
Extracting bond information from the xyz positions of atoms? I have xyz positions of my atoms in a txt file, how can I extract information about bonding using VMD? I want to create a LAMMPS input file that contains not only the positions, but also informat
density functional theory - What is the difference between relax and . . . The equilibrium bond length that minimizes the energy should then be the same as what you'd get from using the geometry relaxation feature of your DFT code An analogous example would be finding the equilibrium volume of a particular crystal structure by expanding and contracting the lattice to plot and energy-volume curve and extract the
Measuring distance with ASE - Matter Modeling Stack Exchange I think the answer to your problem lies in the CIF file With reference to the figure below, two out of four of the O neighbors of Cu are actually "the same atom" (only one of them is present as an entry in the unit cell and the other is a periodic image of the one in the unit cell) ASE's get_distance() and mic=True (Minimum Image Convention) works as expected, by only giving you the minimum