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Top Questions
15
votes
Minimum image convention for non-orthorhombic unit cells
molecular-dynamics
crystallography
periodic-boundary-conditions
minimum-image-convention
asked Mar 28, 2021 at 23:34
mattermodeling.stackexchange.com
14
votes
How do you write an .xyz file in the Atomic Simulation Environment?
crystallography
atomic-simulation-environment
asked Mar 28, 2021 at 14:01
mattermodeling.stackexchange.com
14
votes
How do you incorporate hydrogen bonding into molecular simulations?
molecular-dynamics
monte-carlo
intermolecular-forces
asked Oct 8, 2021 at 2:16
mattermodeling.stackexchange.com
12
votes
Limitations of pairwise additive forcefields
molecular-dynamics
forcefields
asked Jul 29, 2021 at 22:40
mattermodeling.stackexchange.com
12
votes
How to sort a supercell for a molecular crystal?
crystal-structure
crystallography
cif
atomic-simulation-environment
supercell
asked Mar 11, 2021 at 3:48
mattermodeling.stackexchange.com
11
votes
Starting configuration for a molecular simulation
molecular-dynamics
monte-carlo
asked Feb 2, 2021 at 18:54
mattermodeling.stackexchange.com
10
votes
How to import a .cif file into Avogadro 2?
crystal-structure
crystallography
avogadro
asked Mar 21, 2021 at 14:00
mattermodeling.stackexchange.com
9
votes
How do you calculate a radial distribution function on a lattice?
statistical-thermodynamics
structure
radial-distribution-function
asked Mar 10, 2022 at 6:12
mattermodeling.stackexchange.com
8
votes
How to calculate a structure factor from a radial distribution function?
structure
radial-distribution-function
diffraction
fourier-transform
matlab
asked Mar 23, 2022 at 20:41
mattermodeling.stackexchange.com
8
votes
Extracting the coordinates of a super cell in Vesta or Avogadro
vesta
cif
avogadro
supercell
asked Feb 22, 2021 at 6:50
mattermodeling.stackexchange.com
1
2
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