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Steered MD Simulation error
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0
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1
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January 25, 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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15
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January 23, 2026
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How to build Ligand topology
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0
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8
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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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24
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January 21, 2026
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Performance regression in 2025.4: suboptimal CUDA NBNxM kernel selection vs 2024.2
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1
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22
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January 17, 2026
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COF molecular dynamics simulation model creation
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1
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63
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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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1698
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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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37
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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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23
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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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9
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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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31
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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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64
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December 10, 2025
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Steered molecular dynamics - umbrella samling
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1
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42
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December 8, 2025
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Virtual_sites
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13
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161
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December 6, 2025
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'topol' does not exist or is not accessible
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2
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2141
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December 6, 2025
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Illegal memory access error #700 CUDA
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2
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55
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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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52
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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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36
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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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365
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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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57
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November 20, 2025
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Position restraints causing mdrun to stall on step 0
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3
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48
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November 17, 2025
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GROMACS can't find files that are in the working directory
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3
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56
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November 14, 2025
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CUDA error #218
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3
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181
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November 13, 2025
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Segfault with ntmpi >2 with 2 GPUs
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6
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35
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November 12, 2025
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Production MD stop in 23829100 step
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3
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43
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November 11, 2025
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Non-Bonded parameters definition not working
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2
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39
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November 10, 2025
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Using -membed option in gromacs
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5
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282
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November 7, 2025
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Has anyone successfully used GROMACS 2023 with 5070Ti GPUs?
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3
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121
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October 30, 2025
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Topology files with packmol
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6
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698
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October 20, 2025
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Change in Volume Fluctuations / Compressibility for TIP4P/2005 Between GROMACS 2016 and 2024
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6
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67
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October 16, 2025
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