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From simultaneous fitting to relax fitting, show error?
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|
3
|
79
|
November 24, 2024
|
|
Maximum atom number error?
|
|
1
|
26
|
November 9, 2024
|
|
GULP and general force fields as Dreading, UFF, GAFF and OPLS-AA
|
|
1
|
357
|
October 29, 2024
|
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Is there a special option to control the number of molecules inserted in Monte Carlo calculations?
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4
|
57
|
October 29, 2024
|
|
Fitting potential parameters
|
|
10
|
170
|
October 16, 2024
|
|
GULP optimization and dispersion of CNT
|
|
7
|
82
|
October 15, 2024
|
|
Inquiry on Using DeepMD Neural Network Potential in GULP
|
|
1
|
54
|
October 7, 2024
|
|
Fitting Core Shell Model for Si dope Beta Ga2O3
|
|
4
|
107
|
October 3, 2024
|
|
<< Running error >>
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|
3
|
288
|
October 1, 2024
|
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Fitting potential parameters
|
|
2
|
60
|
September 24, 2024
|
|
Fitting Buckingham potential parameters from defect energy
|
|
1
|
55
|
September 19, 2024
|
|
Compiling GULP with fftw3 + MPI - Can't open included file 'fftw3-mpi.f03'
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|
2
|
195
|
September 17, 2024
|
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2D system phonon dispersion curve
|
|
4
|
115
|
September 4, 2024
|
|
Defining bilayer graphene for MD simulation
|
|
2
|
613
|
July 13, 2022
|
|
Using the binding energy to fit the LJ parameter
|
|
3
|
66
|
August 28, 2024
|
|
Compilation error with GULP 6.2 and "old" gfortran
|
|
5
|
110
|
August 13, 2024
|
|
Fix/freeze region in gulp
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|
1
|
18
|
August 12, 2024
|
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Freeze selected bond distances or atom coordinates
|
|
3
|
107
|
August 12, 2024
|
|
Free energy calculation with pGFN-FF
|
|
3
|
127
|
July 15, 2024
|
|
Kliff+Alamode
|
|
3
|
110
|
July 15, 2024
|
|
Dispersion calculation
|
|
4
|
128
|
July 8, 2024
|
|
Mean square displacement
|
|
1
|
89
|
July 7, 2024
|
|
Rigid molecule simulation
|
|
2
|
102
|
July 4, 2024
|
|
Kliff
|
|
1
|
391
|
June 4, 2024
|
|
NEB calculation on grain boundaries in gulp
|
|
1
|
186
|
June 4, 2024
|
|
Molecular crystal relaxation
|
|
11
|
796
|
June 4, 2024
|
|
MD simulation cell angles fixed
|
|
1
|
196
|
June 4, 2024
|
|
Nonlinear constraints on fitting variables
|
|
1
|
184
|
June 4, 2024
|
|
Fitting EAM potential
|
|
1
|
282
|
June 4, 2024
|
|
Force field (Dreading, UFF) do not work when space group is used for structure descrition
|
|
7
|
321
|
April 22, 2024
|