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Question About Cluster Expansion and Delithiated Structures
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1
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9
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February 28, 2025
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Script for calculating static structure factors of molecular liquids
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1
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21
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February 27, 2025
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Using 2 potentials in LAMMPS for MD and per-atom energy calculations respectively
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5
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39
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February 26, 2025
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How to create a periodic crystal structure with lots of angle, dihedral and improper interactions efficiently
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13
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200
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February 26, 2025
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'formula_pretty' for generating composition object?
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0
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2
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February 25, 2025
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Finding the lattice constant by running MD in LAMMPS?
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2
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17
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February 25, 2025
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No variations in mobility - AMSET 2D materials
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5
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34
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February 24, 2025
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Proper computation of stress in molecular statics
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3
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42
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February 23, 2025
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Regarding the issue of using fix wall/reflect in periodic boundary conditions
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2
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19
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February 21, 2025
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atom_style issue of using MTP-MLIP to perform GCMC to insert water molecules
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2
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34
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February 20, 2025
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Fix ttm/mod input file values
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2
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149
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February 20, 2025
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Mixing AIREBO/MORSE (metal) with GEAFF (real) in hybrid simulations
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2
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10
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February 20, 2025
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Spatial averaged rdf?
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9
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69
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February 20, 2025
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RuntimeError: Overlap calculator does not have the correct number of bands
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0
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7
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February 18, 2025
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Solvation Free Energy of methane in TIP4P/2005f
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6
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34
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February 18, 2025
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The radial and azimuthal component of the stress tensor
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0
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20
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February 18, 2025
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Computing VACF for CoM of molecules
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9
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78
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February 17, 2025
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Is it possible to modify xyz comment line?
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6
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28
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February 14, 2025
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Fix command based on MoleculeID and AtomID as well as GroupID
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18
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106
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February 12, 2025
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Question about setting a gaussian distribution of charge in granular sphere
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1
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15
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February 11, 2025
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Wrong bonding in output cif file
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10
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62
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February 11, 2025
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Read out Global Attributes from .gsd file
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9
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48
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February 10, 2025
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Transformation of triclinic 2D structures to orthogonal box and setting periodic boundary conditions
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1
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20
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February 10, 2025
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Interatomic potential for K2O-Na2O-CaO-SiO2 glasses
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10
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78
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February 6, 2025
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Lammps with AMD Mi300x GPUs
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1
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26
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February 6, 2025
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Curiosity about API cohesive energy
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1
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18
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January 27, 2025
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Custom thermostat only applied in two coordinate directions
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1
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17
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January 24, 2025
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Lammps with Kokkos using SYCL for Intel PVC GPU
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69
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1273
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January 23, 2025
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Unexpected defects during nanocutting and nanogrinding
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2
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24
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January 23, 2025
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Averaging a per-atom property in a dynamic group over time
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1
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17
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January 22, 2025
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