|
Using the binding energy to fit the LJ parameter
|
|
3
|
34
|
August 28, 2024
|
|
Compilation error with GULP 6.2 and "old" gfortran
|
|
5
|
61
|
August 13, 2024
|
|
Fix/freeze region in gulp
|
|
1
|
11
|
August 12, 2024
|
|
Freeze selected bond distances or atom coordinates
|
|
3
|
78
|
August 12, 2024
|
|
Free energy calculation with pGFN-FF
|
|
3
|
84
|
July 15, 2024
|
|
Kliff+Alamode
|
|
3
|
88
|
July 15, 2024
|
|
Dispersion calculation
|
|
4
|
93
|
July 8, 2024
|
|
Mean square displacement
|
|
1
|
74
|
July 7, 2024
|
|
Rigid molecule simulation
|
|
2
|
82
|
July 4, 2024
|
|
Kliff
|
|
1
|
377
|
June 4, 2024
|
|
NEB calculation on grain boundaries in gulp
|
|
1
|
166
|
June 4, 2024
|
|
Molecular crystal relaxation
|
|
11
|
705
|
June 4, 2024
|
|
MD simulation cell angles fixed
|
|
1
|
173
|
June 4, 2024
|
|
Nonlinear constraints on fitting variables
|
|
1
|
169
|
June 4, 2024
|
|
Fitting EAM potential
|
|
1
|
231
|
June 4, 2024
|
|
Force field (Dreading, UFF) do not work when space group is used for structure descrition
|
|
7
|
212
|
April 22, 2024
|
|
AMBER FFs in GULP
|
|
6
|
323
|
April 21, 2024
|
|
GULP on Windows 11:
|
|
6
|
1036
|
April 19, 2024
|
|
Fit energy
|
|
1
|
172
|
April 17, 2024
|
|
Example 6 in GULP website - Regarding
|
|
8
|
248
|
April 4, 2024
|
|
Force constants calculated by Gulp 5.2 and gulp 6.2 are different
|
|
4
|
213
|
April 3, 2024
|
|
Phonon dispersion curves
|
|
3
|
310
|
March 28, 2024
|
|
Installing GULP
|
|
27
|
3365
|
March 28, 2024
|
|
GULP - Anion order
|
|
2
|
159
|
March 26, 2024
|
|
Three body potential counting
|
|
1
|
183
|
March 26, 2024
|
|
Isothermal optimization
|
|
1
|
208
|
March 17, 2024
|
|
PCFF potential in GULP
|
|
1
|
189
|
March 13, 2024
|
|
Study defects
|
|
3
|
264
|
February 12, 2024
|
|
Specifying positions
|
|
1
|
178
|
February 12, 2024
|
|
Fitting LJ (epsilon, Sigma form) for successive configuration files
|
|
2
|
349
|
February 8, 2024
|