|
Fitting potential parameters
|
|
3
|
11
|
October 4, 2024
|
|
Fitting Core Shell Model for Si dope Beta Ga2O3
|
|
4
|
16
|
October 3, 2024
|
|
<< Running error >>
|
|
3
|
11
|
October 1, 2024
|
|
Fitting potential parameters
|
|
2
|
18
|
September 24, 2024
|
|
Fitting Buckingham potential parameters from defect energy
|
|
1
|
18
|
September 19, 2024
|
|
Compiling GULP with fftw3 + MPI - Can't open included file 'fftw3-mpi.f03'
|
|
2
|
19
|
September 17, 2024
|
|
2D system phonon dispersion curve
|
|
4
|
30
|
September 4, 2024
|
|
Defining bilayer graphene for MD simulation
|
|
2
|
568
|
July 13, 2022
|
|
Using the binding energy to fit the LJ parameter
|
|
3
|
25
|
August 28, 2024
|
|
Compilation error with GULP 6.2 and "old" gfortran
|
|
5
|
35
|
August 13, 2024
|
|
Fix/freeze region in gulp
|
|
1
|
8
|
August 12, 2024
|
|
Freeze selected bond distances or atom coordinates
|
|
3
|
72
|
August 12, 2024
|
|
Free energy calculation with pGFN-FF
|
|
3
|
77
|
July 15, 2024
|
|
Kliff+Alamode
|
|
3
|
80
|
July 15, 2024
|
|
Dispersion calculation
|
|
4
|
87
|
July 8, 2024
|
|
Mean square displacement
|
|
1
|
72
|
July 7, 2024
|
|
Rigid molecule simulation
|
|
2
|
74
|
July 4, 2024
|
|
Kliff
|
|
1
|
374
|
June 4, 2024
|
|
NEB calculation on grain boundaries in gulp
|
|
1
|
160
|
June 4, 2024
|
|
Molecular crystal relaxation
|
|
11
|
669
|
June 4, 2024
|
|
MD simulation cell angles fixed
|
|
1
|
169
|
June 4, 2024
|
|
Nonlinear constraints on fitting variables
|
|
1
|
168
|
June 4, 2024
|
|
Fitting EAM potential
|
|
1
|
224
|
June 4, 2024
|
|
GULP and general force fields as Dreading, UFF, GAFF and OPLS-AA
|
|
0
|
217
|
April 24, 2024
|
|
Force field (Dreading, UFF) do not work when space group is used for structure descrition
|
|
7
|
193
|
April 22, 2024
|
|
AMBER FFs in GULP
|
|
6
|
314
|
April 21, 2024
|
|
GULP on Windows 11:
|
|
6
|
992
|
April 19, 2024
|
|
Fit energy
|
|
1
|
167
|
April 17, 2024
|
|
Example 6 in GULP website - Regarding
|
|
8
|
218
|
April 4, 2024
|
|
Force constants calculated by Gulp 5.2 and gulp 6.2 are different
|
|
4
|
203
|
April 3, 2024
|