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Steered MD Simulation error
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11
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73
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February 11, 2026
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MDRun Losing Atoms
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7
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35
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February 10, 2026
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SMD simulation - protein pulling and resulting rotation
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2
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21
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February 10, 2026
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Performance regression in 2025.4: suboptimal CUDA NBNxM kernel selection vs 2024.2
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5
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47
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February 6, 2026
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How to build Ligand topology
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2
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36
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February 4, 2026
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[Errors] Problems during Umbrella Sampling
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1
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22
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February 4, 2026
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Is -table option in mdrun still enable?
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2
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16
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February 4, 2026
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The contradiction between the mdp settings and the real pull rate
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13
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38
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February 4, 2026
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How to add hydrogen atoms to the complex with correct coordinates?
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2
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20
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January 23, 2026
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Comparing Simulations with Different Thermo/Barostats
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2
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40
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January 21, 2026
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COF molecular dynamics simulation model creation
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1
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72
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January 10, 2026
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Fatal error: number of coordinates in coordinate file does not match topology file
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7
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1724
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January 7, 2026
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Steered MD Simulation using Gromacs
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2
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43
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January 7, 2026
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High pressure in x and y axis in a buble in a nano channel
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2
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27
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January 5, 2026
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Colvars' distancePairs to get minimum distance between molecules
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1
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15
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December 30, 2025
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Clarification on gmx select moltype syntax in GROMACS 2025.3
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1
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33
|
December 17, 2025
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Adding external gpu force to gromacs result in energy conservation problem
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8
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74
|
December 10, 2025
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Steered molecular dynamics - umbrella samling
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1
|
52
|
December 8, 2025
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Virtual_sites
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13
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166
|
December 6, 2025
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'topol' does not exist or is not accessible
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2
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2156
|
December 6, 2025
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Illegal memory access error #700 CUDA
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2
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71
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December 3, 2025
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Box explodes using NPT.mdp
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2
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59
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November 26, 2025
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Query regarding making all .mdp files for ionization, equllibration, energy minimization
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2
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42
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November 25, 2025
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Keywords in command line for getting good performance in gromacs
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3
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366
|
November 23, 2025
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Query:Reagrding using the multiple nodes's GPU or CPU to run MD production step in gromacs
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4
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64
|
November 20, 2025
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Position restraints causing mdrun to stall on step 0
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3
|
55
|
November 17, 2025
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GROMACS can't find files that are in the working directory
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3
|
63
|
November 14, 2025
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CUDA error #218
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3
|
207
|
November 13, 2025
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Segfault with ntmpi >2 with 2 GPUs
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6
|
37
|
November 12, 2025
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Production MD stop in 23829100 step
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3
|
48
|
November 11, 2025
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