|
built in potetntial libraries
|
|
1
|
32
|
May 8, 2026
|
|
Examples of GCMC of gas adsorption onto a surface
|
|
2
|
52
|
March 30, 2026
|
|
Custom Potentials?
|
|
1
|
41
|
February 11, 2026
|
|
How to select proper a-Si Stillinger Weber parameters
|
|
5
|
113
|
January 23, 2026
|
|
fit core shell potential with variables charge and constraint
|
|
4
|
53
|
January 20, 2026
|
|
File structure of the *.frc file
|
|
5
|
69
|
December 29, 2025
|
|
How to write the Tersoff_ZRL form in GULP
|
|
3
|
53
|
December 15, 2025
|
|
A huge difference of MgB2 bulk parameters
|
|
9
|
147
|
November 10, 2025
|
|
Dynamical matrices decimal point digits
|
|
5
|
310
|
November 4, 2025
|
|
Apparent bug handling alternative space group settings
|
|
1
|
56
|
August 8, 2025
|
|
Phonon Density of State (PDOS) using GULP
|
|
1
|
77
|
August 1, 2025
|
|
How to plot phonon dispersion from GULP output files
|
|
1
|
95
|
July 14, 2025
|
|
How to enhance the accuracy of the Phonon calculations?
|
|
3
|
169
|
July 12, 2025
|
|
Interaction energy with GFN-FF
|
|
2
|
81
|
July 11, 2025
|
|
Pgfnf optimized molecule explode (sulphur polymorph)
|
|
8
|
127
|
June 26, 2025
|
|
Calculating electrostatic potential in GULP to be able to add it to MACE energy
|
|
4
|
115
|
June 22, 2025
|
|
GULP and MACE
|
|
2
|
114
|
June 20, 2025
|
|
Charge Neutrality Problem
|
|
7
|
136
|
June 12, 2025
|
|
The result of GULP run depends on MPI parallelizm
|
|
4
|
102
|
June 4, 2025
|
|
WARNING : Breaking symmetry due to perfect biradical
|
|
4
|
79
|
May 14, 2025
|
|
Difference in Four-body potentials between GULP and LAMMPS
|
|
1
|
48
|
May 12, 2025
|
|
Bond parameter fitting
|
|
1
|
50
|
April 4, 2025
|
|
Wrong bonding in output cif file
|
|
14
|
264
|
March 27, 2025
|
|
Writing the charges and bond order
|
|
4
|
76
|
March 27, 2025
|
|
Deviation in Buckingham Potential Parameter Optimization
|
|
1
|
70
|
March 25, 2025
|
|
How to obtain the internal stress of initial geometry
|
|
5
|
85
|
March 21, 2025
|
|
Difference in single point energy between GULP and LAMMPS
|
|
2
|
70
|
March 19, 2025
|
|
Variation in Anion-Anion Core-Shell Charges Across Different Cases
|
|
1
|
35
|
March 13, 2025
|
|
Strategies for Varying Multiple Parameters (variables) with Limited Observables
|
|
1
|
40
|
March 13, 2025
|
|
Charge Neutrality Error in Potential Calculation
|
|
1
|
42
|
March 13, 2025
|