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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
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1
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22
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January 4, 2026
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Fix reaxff/species : save molecules layer by layer
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9
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123
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March 3, 2025
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Different temperature/pressure behavior in small vs. large F-diamane systems using ReaxFF
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12
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174
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November 21, 2025
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About the ReaxFF/bonds
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1
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69
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October 14, 2025
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ReaxFF bond order cutoffs vs VMD heuristic bond assignment approach
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2
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50
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August 29, 2025
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Force Field choice for polymeric electrolyte
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2
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364
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August 17, 2025
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Error in Lammps Simulation : MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
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2
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474
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February 17, 2025
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Issues with ReaxFF simulation: "Non-numeric pressure" error and Van der Waals warning with Ca
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3
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95
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July 7, 2025
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Should I always use Kokkos versions of fix commands with pair_style reaxff/kk?
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2
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36
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July 7, 2025
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What are the best practices to find where a segmentation fault might come from?
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4
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61
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July 6, 2025
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Anyone knows a ReaxFF parameter set for silica/water/carbon chain molecule? Si/O/H/C
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3
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62
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June 23, 2025
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ReaxFF initial temperature spike (formatted)
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5
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132
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June 3, 2025
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Question About Using kspace_style with ReaxFF for Aluminosilicate Systems
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4
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58
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May 27, 2025
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Problem while reaxff simulation of ZnO deposited on silica glass SiO2 substrate
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8
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134
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May 24, 2025
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Getting segmentation faults from ReaxFF
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5
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83
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May 20, 2025
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Adding single-layer graphene using reaxff force field error：Incorrect args for pair coefficients
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2
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44
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May 13, 2025
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ReaxFF parameter file format error
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3
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66
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May 6, 2025
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LAMMPS, problem with ReaxFF and hybrid pair_style ERROR: Expected hybrid sub-style instead of
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2
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51
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April 25, 2025
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Need help for Error: Lost atoms when using reaxFF
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3
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57
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April 24, 2025
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A polymeric chain decomposes when using nvt in a ReaxFF simulation
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4
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76
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April 14, 2025
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Need help for constructing CIf file to lammps data file of clay
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4
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87
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April 15, 2025
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Using electric field in reaxff period boundary
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10
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993
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April 2, 2025
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Invalid force field file format
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6
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108
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March 30, 2025
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My ReaxFF simulation is weird
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7
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110
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March 11, 2025
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Lnowing the velocity of molecules using ReaxFF
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1
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37
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February 28, 2025
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Error message of the raaxff
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2
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45
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February 26, 2025
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'ERROR on proc 7: Non-numeric atom coords - simulation unstable' error
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6
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87
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February 3, 2025
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Possible memory problem with Reaxff when the total atom number increased
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8
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132
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January 29, 2025
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跑lammps时出现错误
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4
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152
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November 25, 2024
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Fix efield & fix_modify
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3
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62
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November 14, 2024
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