|
Issue with ASE's ORCA Output Parsing: Missing "CENTER OF MASS" Line Causes Dipole Moment Calculation Error
|
|
0
|
34
|
January 11, 2026
|
|
Problem regarding fix atom/swap
|
|
7
|
91
|
January 17, 2026
|
|
A representative ESA oligomer model (e.g., C₁₉H₂₂O₅ or C₅₇H₆₂O₁₅) is commonly used for DFT-based parameterization because it better captures polymer connectivity and local chemical environment than small monomeric model compounds
|
|
1
|
48
|
January 4, 2026
|
|
Using CVFF forcefield with Enhanced Monte Carlo
|
|
3
|
86
|
January 3, 2026
|
|
Perovskite phase recreation help
|
|
0
|
31
|
December 30, 2025
|
|
File structure of the *.frc file
|
|
5
|
61
|
December 29, 2025
|
|
Shape factor for compounds
|
|
5
|
158
|
March 19, 2026
|
|
Running perfactly in mpirun -np 40 but giving error while running in 3 node each 40 core
|
|
3
|
71
|
December 18, 2025
|
|
Particle properties in Ovito
|
|
3
|
69
|
December 18, 2025
|
|
Ring Polymer tangential Force calculation
|
|
1
|
51
|
December 17, 2025
|
|
Fix_ttm for laser ablative
|
|
0
|
40
|
December 17, 2025
|
|
Transverse acoustic modes in S(q,w) and C(q,w)
|
|
6
|
102
|
December 17, 2025
|
|
Quick Introduction Question
|
|
5
|
58
|
December 2, 2025
|
|
About lattice mismatch strain
|
|
6
|
130
|
December 2, 2025
|
|
How to hide the defect mesh and particles when rendering image using ovito python module?
|
|
2
|
77
|
November 29, 2025
|
|
How to import ParaDiS data file into Ovito Basic?
|
|
2
|
67
|
November 28, 2025
|
|
Generating images flags from dump file for rerun
|
|
3
|
90
|
November 24, 2025
|
|
Insert the atom at the coordinate point
|
|
1
|
58
|
November 20, 2025
|
|
Asynchronous update of the peratom attributes
|
|
4
|
66
|
November 13, 2025
|
|
A huge difference of MgB2 bulk parameters
|
|
9
|
138
|
November 10, 2025
|
|
Desktop workstation with GPU acceleration
|
|
7
|
222
|
November 7, 2025
|
|
Request for Public Spectral and Optical Property Data of Photonic Materials for ML-Based Modeling
|
|
2
|
38
|
November 5, 2025
|
|
Applying Constant Shear Stress to Dislocation Using Lammps
|
|
10
|
1463
|
November 5, 2025
|
|
Calculation of spatial correlation function
|
|
1
|
74
|
November 4, 2025
|
|
Doubt with phonon dispersion
|
|
6
|
109
|
October 30, 2025
|
|
How can I design the solid-liquid interfacial reaction more realistically?
|
|
5
|
129
|
October 27, 2025
|
|
Calculation of pulling energy (spring) in lammps
|
|
23
|
1183
|
October 22, 2025
|
|
Constructing final structure from FCP
|
|
4
|
89
|
October 18, 2025
|
|
Molecular center-of-mass drift in TIP5P supercooled water simulations
|
|
2
|
72
|
October 16, 2025
|
|
Calculating the dielectic permittivity spectrum
|
|
4
|
66
|
October 12, 2025
|