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Ligand MD simulation
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2
|
25
|
November 8, 2024
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Grompp errors with v2024.3: The drift estimate should be a finite value
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5
|
17
|
October 30, 2024
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Fatal error: Syntax error - File ffnonbonded.itp, line 5 Last line read: '[ atomtypes ]' Invalid ord
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5
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18
|
October 29, 2024
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Reading double precision coordinate data with grompp
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7
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21
|
October 25, 2024
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Velocity distribution and
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0
|
11
|
October 15, 2024
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Error in using the soft core minimization
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4
|
55
|
September 24, 2024
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Largest distance between excluded atoms error even though atoms are bonded
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0
|
49
|
September 11, 2024
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Check the Forcefield of the electrolyte system EC DEC DMC
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1
|
13
|
September 9, 2024
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Error in NPT Equilibration for Protein Ligand Complex MD Tutorial
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3
|
77
|
August 28, 2024
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For two ligand and a complex molecular dynamics simulation in GROMACS
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2
|
39
|
August 15, 2024
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Dihedral bonds disappearing/ignored during GROMPP step
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|
10
|
34
|
August 14, 2024
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Number of coordinates did not match in coordinated file with the topology file
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22
|
8444
|
July 24, 2024
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|
Invalid order for directive atomtypes (error)
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6
|
7027
|
July 19, 2024
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|
Another Problem with Distances Between Pull Groups
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3
|
489
|
July 14, 2024
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Grommp error
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1
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30
|
July 9, 2024
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Segmentation Fault, Error during `gmx grompp`
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1
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974
|
July 5, 2024
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Segmentation fault in polymer salt and water system
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1
|
59
|
June 22, 2024
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Preprocessor and machine-dependency
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2
|
36
|
June 19, 2024
|
|
No default Bond types, U-B types
|
|
0
|
69
|
June 15, 2024
|
|
Using Andersen-massive returns "Andersen temperature control does not work with constraints"
|
|
1
|
114
|
June 14, 2024
|
|
Segmentation falult (core dumped
|
|
7
|
239
|
June 5, 2024
|
|
Fatal error: There were 2 errors in input file(s) during ionization by using grompp module
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|
1
|
78
|
May 31, 2024
|
|
MD analysis for apo-protein is going wrong
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|
1
|
96
|
May 22, 2024
|
|
Atomtype OW not found during grompp em
|
|
2
|
203
|
May 10, 2024
|
|
Program: gmx pdb2gmx, version 2021.4-Ubuntu-2021.4-2 Source file: src/gromacs/gmxpreprocess/resa
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|
4
|
176
|
April 30, 2024
|
|
How to make pull.tpr?
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|
2
|
87
|
April 23, 2024
|
|
Extending Simulaton
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|
2
|
155
|
April 23, 2024
|
|
Error in generating .tpr file
|
|
8
|
186
|
April 21, 2024
|
|
Gmx grompp crashes with a very simple system
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|
7
|
309
|
April 11, 2024
|
|
Syntax error - File forcefield.itp, line 18
|
|
1
|
206
|
March 21, 2024
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