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Examples of GCMC of gas adsorption onto a surface
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2
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32
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March 30, 2026
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Custom Potentials?
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1
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30
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February 11, 2026
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How to select proper a-Si Stillinger Weber parameters
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5
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97
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January 23, 2026
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fit core shell potential with variables charge and constraint
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4
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41
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January 20, 2026
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File structure of the *.frc file
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5
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55
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December 29, 2025
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How to write the Tersoff_ZRL form in GULP
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3
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40
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December 15, 2025
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A huge difference of MgB2 bulk parameters
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9
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128
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November 10, 2025
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Dynamical matrices decimal point digits
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5
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294
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November 4, 2025
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Apparent bug handling alternative space group settings
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1
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47
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August 8, 2025
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Phonon Density of State (PDOS) using GULP
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1
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67
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August 1, 2025
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How to plot phonon dispersion from GULP output files
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1
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87
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July 14, 2025
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How to enhance the accuracy of the Phonon calculations?
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3
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141
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July 12, 2025
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Interaction energy with GFN-FF
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2
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76
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July 11, 2025
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Pgfnf optimized molecule explode (sulphur polymorph)
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8
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114
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June 26, 2025
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Calculating electrostatic potential in GULP to be able to add it to MACE energy
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4
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105
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June 22, 2025
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GULP and MACE
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2
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106
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June 20, 2025
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Charge Neutrality Problem
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7
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125
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June 12, 2025
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The result of GULP run depends on MPI parallelizm
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4
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91
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June 4, 2025
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WARNING : Breaking symmetry due to perfect biradical
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4
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71
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May 14, 2025
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Difference in Four-body potentials between GULP and LAMMPS
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1
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42
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May 12, 2025
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Bond parameter fitting
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1
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45
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April 4, 2025
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Wrong bonding in output cif file
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14
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221
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March 27, 2025
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Writing the charges and bond order
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4
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68
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March 27, 2025
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Deviation in Buckingham Potential Parameter Optimization
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1
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63
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March 25, 2025
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How to obtain the internal stress of initial geometry
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5
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80
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March 21, 2025
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Difference in single point energy between GULP and LAMMPS
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2
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64
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March 19, 2025
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Variation in Anion-Anion Core-Shell Charges Across Different Cases
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1
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32
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March 13, 2025
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Strategies for Varying Multiple Parameters (variables) with Limited Observables
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1
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36
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March 13, 2025
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Charge Neutrality Error in Potential Calculation
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1
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39
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March 13, 2025
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How to use alamode correctly
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3
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87
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March 12, 2025
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