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Protein-Lipid system, protein keeps flipping or jumping
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2
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43
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April 25, 2025
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Standard library logic error (bug): (exception type: St12out_of_range)
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0
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26
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April 15, 2025
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+++ assertion failed: i>0 serial of an atom cannot be zero
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3
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30
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April 23, 2025
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Is an RMSD value above 0.36 nm (apo-form) and 0.4 to 0.5 nm (complex-form) is acceptable?
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0
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17
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April 23, 2025
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Error in docked complex simulation
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1
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33
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April 22, 2025
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Error during energy minimization
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4
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40
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April 15, 2025
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Feature Request——Hope that Acceleration can be calculated with GPU
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0
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15
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April 14, 2025
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Segmentation fault with REMD+GPU--potential bug?
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5
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28
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April 11, 2025
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Pressure coupling in system of water and gas
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1
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19
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April 11, 2025
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Mdrun detects GPUs but no GPU utilization
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3
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50
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April 11, 2025
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Fatal error: Cannot run short-ranged nonbonded interactions on a GPU because no GPU is detected
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11
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86
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April 9, 2025
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GROMACS RMSD Analysis: Understanding Non-Zero Initial Values
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2
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33
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April 4, 2025
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I cannot follow the martini tutorial Parametrization of a new small molecule
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9
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288
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April 3, 2025
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Is the frame interval important for studying the membrane properties?
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1
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8
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April 3, 2025
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GPUs usage with cutoff-scheme = group
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2
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30
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April 1, 2025
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Your system is not well equilibrated in NVT mdrun
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0
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20
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March 29, 2025
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Atomistic simulation
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0
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9
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March 28, 2025
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Two simulations on a node don't fully utilize independent GPUs
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2
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15
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March 26, 2025
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Fatal error: Failed to lock: annealing.log. Already running simulation?
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2
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37
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March 25, 2025
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Newbox generation error
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1
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16
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March 24, 2025
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Help me with the workstation configuration for Gromacs
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2
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77
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March 24, 2025
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Ligand leaving binding pocket
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15
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197
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March 23, 2025
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Not writing to output file for long simulation
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4
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513
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March 21, 2025
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ROCm support
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2
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49
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March 13, 2025
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LINCS error while performing pull simulations?
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17
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75
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March 18, 2025
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Increase in potential energy of peptide conformations Post MD run
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4
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26
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March 18, 2025
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Segmentation Fault in Energy Minimisation
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1
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22
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March 13, 2025
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SD in vacuum and domain decomposition fatal error
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1
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18
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March 11, 2025
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Simulation box broken
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0
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24
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March 10, 2025
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Funnel metadynamics with GROMACS 2024.3-plumed_2.9.3. CUDA error #1 (cudaErrorInvalidValue): invalid
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2
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93
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March 9, 2025
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