|
Nonlinear constraints on fitting variables
|
|
0
|
19
|
April 29, 2024
|
|
Kliff
|
|
0
|
20
|
April 26, 2024
|
|
GULP and general force fields as Dreading, UFF, GAFF and OPLS-AA
|
|
0
|
27
|
April 24, 2024
|
|
Force field (Dreading, UFF) do not work when space group is used for structure descrition
|
|
7
|
49
|
April 22, 2024
|
|
AMBER FFs in GULP
|
|
6
|
181
|
April 21, 2024
|
|
Fitting EAM potential
|
|
0
|
34
|
April 21, 2024
|
|
GULP on Windows 11:
|
|
6
|
684
|
April 19, 2024
|
|
Fit energy
|
|
1
|
39
|
April 17, 2024
|
|
Example 6 in GULP website - Regarding
|
|
8
|
80
|
April 4, 2024
|
|
Force constants calculated by Gulp 5.2 and gulp 6.2 are different
|
|
4
|
70
|
April 3, 2024
|
|
Phonon dispersion curves
|
|
3
|
70
|
March 28, 2024
|
|
Installing GULP
|
|
27
|
2705
|
March 28, 2024
|
|
GULP - Anion order
|
|
2
|
40
|
March 26, 2024
|
|
Three body potential counting
|
|
1
|
55
|
March 26, 2024
|
|
Isothermal optimization
|
|
1
|
84
|
March 17, 2024
|
|
PCFF potential in GULP
|
|
1
|
75
|
March 13, 2024
|
|
Study defects
|
|
3
|
95
|
February 12, 2024
|
|
Specifying positions
|
|
1
|
66
|
February 12, 2024
|
|
Fitting LJ (epsilon, Sigma form) for successive configuration files
|
|
2
|
172
|
February 8, 2024
|
|
Greater atom connectivity error
|
|
2
|
93
|
January 29, 2024
|
|
Parallel and serial
|
|
8
|
254
|
January 24, 2024
|
|
Phonon Frequencies are all output as 0
|
|
2
|
78
|
January 24, 2024
|
|
How to Choose Dynamical Matrix Cutoff
|
|
1
|
91
|
January 18, 2024
|
|
The input generated by material studio is not compatible with original group
|
|
9
|
282
|
December 18, 2023
|
|
Installing error
|
|
2
|
150
|
December 15, 2023
|
|
Dihedral part of OPLS force field
|
|
1
|
116
|
December 8, 2023
|
|
Difference in single point energy between GULP and Gromacs
|
|
4
|
156
|
December 7, 2023
|
|
Gulp nfsroot install
|
|
2
|
118
|
November 28, 2023
|
|
Three-body rmin cut offs
|
|
2
|
149
|
November 15, 2023
|
|
Charge compensation by hole formation modelling
|
|
4
|
191
|
November 14, 2023
|