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Understanding negative group/group electrostatic energy for like-charged graphene sheet
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1
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55
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April 29, 2026
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Minimization change the energy trend of bending graphene with different curvature
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2
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56
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April 29, 2026
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Gas adsorption: fix rigid/npt/small + fix nvt
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2
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72
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April 24, 2026
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Simulation of single electrode with electrolyte
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7
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540
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April 23, 2026
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Surface free energy simulation methodology query
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5
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84
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April 21, 2026
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Lammps xrd get worse with smaller c parameters?
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7
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616
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April 20, 2026
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Clarification on dynamical_matrix output units for regular and eskm with units metal
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2
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62
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April 16, 2026
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Modeling interlayer LJ interactions with full periodic boundary conditions for single CG sheet
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2
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57
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April 16, 2026
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Shear stress calculation
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17
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2836
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April 15, 2026
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GCMC with rigid TIP4P
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1
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74
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April 14, 2026
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Doubt LAMMPS NEB calculation
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1
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49
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April 13, 2026
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COMB3 (Ti–N) data file charge assignment + simulation instability
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0
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34
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April 12, 2026
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Atoms collapse for larger monolayer system despite running perfectly for smaller system with identical input script and initialization
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7
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123
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April 10, 2026
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Doubt regarding LAMMPS
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4
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89
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April 9, 2026
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Using pair eam/alloy in adapt or adapt/fep
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4
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61
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April 2, 2026
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Applying compute temp/partial to rigid bodies: Does fix langevin + fix_modify work?
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7
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112
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March 28, 2026
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Fix bond/break breaks bonds and reports breakage incorrectly?
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11
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189
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March 27, 2026
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Stone–Wales Defect in Two-Dimensional Heterostructure: Problem in Equilibration
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2
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59
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March 24, 2026
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Bond angle calculation & bond evolution during deformation using lammps
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2
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76
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March 24, 2026
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How to visualize region‐based walls (wall/gran) in LAMMPS?
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6
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258
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March 23, 2026
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NEMD temperature spiking to 1000K at grain boundary
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8
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147
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March 22, 2026
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Energy drift in NVE stage of spin-lattice dynamics
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2
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98
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March 18, 2026
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Awkward behavior of two overlapped particle with pure negative gaussian attraction at the center (barrier exists)
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10
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122
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March 17, 2026
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Invalid force field file format
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4
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957
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March 13, 2026
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Thermo every variable returned a bad timestep
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4
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90
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March 11, 2026
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SWM4-NDP water model files for LAMMPS/Drude MD (.ff/.zmat/.xyz format)
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4
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123
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March 9, 2026
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Request for COMB3 Al–O Potential File (Choudhary et al., 2015
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3
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98
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March 7, 2026
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Abnormal Force Drop Between Two run Commands in Self-Compiled LAMMPS 20240829 – Suspected Compilation Issue
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8
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106
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March 3, 2026
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Neb lammps visualization
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7
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132
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February 26, 2026
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Help with fix bond/react
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8
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118
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February 25, 2026
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