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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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38
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November 20, 2025
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Virtual_sites
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10
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96
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November 19, 2025
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Position restraints causing mdrun to stall on step 0
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3
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37
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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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31
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November 14, 2025
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CUDA error #218
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3
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121
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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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24
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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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33
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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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27
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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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203
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November 7, 2025
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Clarification on gmx select moltype syntax in GROMACS 2025.3
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0
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19
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October 30, 2025
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Has anyone successfully used GROMACS 2023 with 5070Ti GPUs?
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3
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94
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October 30, 2025
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Topology files with packmol
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6
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658
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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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34
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October 16, 2025
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GROMACS 2025.3 CUDA 13 RTX 5070 Ti Fails on Simulations
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2
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47
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October 14, 2025
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what should do with zink-protein.pdf to get topology file?
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5
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46
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October 7, 2025
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Requesting for claud computing system for md production
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2
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34
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October 7, 2025
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GROMACS 2019.6 job running very slow (5 ns/day) with GPU SLURM script. How to improve performance?
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1
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46
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October 7, 2025
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Help: RTX 5080 (Blackwell, Compute Capability 12.1) + WSL2 + CUDA 13.0 “No Kernel Image Available”
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2
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140
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October 5, 2025
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How should I choose the box size for nanodisc simulations?
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1
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28
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October 3, 2025
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How to set up protein–peptide complex simulation in GROMACS: peptide as ligand or whole complex?
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1
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56
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September 29, 2025
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Using H2O2 as a solvent for MD simulation
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3
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50
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September 19, 2025
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Energy drift in NVE (multiple time step algorithm)
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2
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29
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September 19, 2025
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Indexing particular residues in GROMACS
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0
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21
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September 19, 2025
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Pressure scaling more than 1%. This may mean your system is not yet equilibrated
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5
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117
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September 15, 2025
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RMSD graph after protein protein md simulation
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4
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80
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September 8, 2025
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SARS-CoV-2 RNA simulation
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0
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21
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September 8, 2025
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Simulation with large number of particles
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4
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33
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September 4, 2025
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How to fix negative pressure?
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9
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1391
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August 28, 2025
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How to generate topology and .itp files for succinic acid and Zn²⁺ in GROMACS using OPLS-AA?
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0
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26
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August 28, 2025
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Pull code on a long filament
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7
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75
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August 12, 2025
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