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From simultaneous fitting to relax fitting, show error?
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2
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5
|
November 22, 2024
|
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Maximum atom number error?
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|
1
|
10
|
November 9, 2024
|
|
<< Compiling error in phonond.F90 >>
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3
|
17
|
November 8, 2024
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GULP and general force fields as Dreading, UFF, GAFF and OPLS-AA
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1
|
251
|
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
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17
|
October 29, 2024
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Fitting potential parameters
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10
|
35
|
October 16, 2024
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GULP optimization and dispersion of CNT
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|
7
|
42
|
October 15, 2024
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Inquiry on Using DeepMD Neural Network Potential in GULP
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1
|
17
|
October 7, 2024
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Fitting Core Shell Model for Si dope Beta Ga2O3
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4
|
20
|
October 3, 2024
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|
<< Running error >>
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|
3
|
34
|
October 1, 2024
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Fitting potential parameters
|
|
2
|
26
|
September 24, 2024
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Fitting Buckingham potential parameters from defect energy
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|
1
|
22
|
September 19, 2024
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|
Compiling GULP with fftw3 + MPI - Can't open included file 'fftw3-mpi.f03'
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2
|
45
|
September 17, 2024
|
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2D system phonon dispersion curve
|
|
4
|
41
|
September 4, 2024
|
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Defining bilayer graphene for MD simulation
|
|
2
|
577
|
July 13, 2022
|
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Using the binding energy to fit the LJ parameter
|
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3
|
30
|
August 28, 2024
|
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Compilation error with GULP 6.2 and "old" gfortran
|
|
5
|
44
|
August 13, 2024
|
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Fix/freeze region in gulp
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|
1
|
10
|
August 12, 2024
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Freeze selected bond distances or atom coordinates
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3
|
76
|
August 12, 2024
|
|
Free energy calculation with pGFN-FF
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|
3
|
78
|
July 15, 2024
|
|
Kliff+Alamode
|
|
3
|
83
|
July 15, 2024
|
|
Dispersion calculation
|
|
4
|
90
|
July 8, 2024
|
|
Mean square displacement
|
|
1
|
73
|
July 7, 2024
|
|
Rigid molecule simulation
|
|
2
|
77
|
July 4, 2024
|
|
Kliff
|
|
1
|
377
|
June 4, 2024
|
|
NEB calculation on grain boundaries in gulp
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|
1
|
164
|
June 4, 2024
|
|
Molecular crystal relaxation
|
|
11
|
681
|
June 4, 2024
|
|
MD simulation cell angles fixed
|
|
1
|
173
|
June 4, 2024
|
|
Nonlinear constraints on fitting variables
|
|
1
|
168
|
June 4, 2024
|
|
Fitting EAM potential
|
|
1
|
226
|
June 4, 2024
|