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GROMACS cant detect GPU (AMD)
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7
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100
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May 27, 2025
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Unusual RMSD of ligand-protein
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6
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81
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May 23, 2025
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Mdrun crashes with some md parameter during NPT (gmx compiled for rocm,AdaptiveCPP)
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8
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61
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May 22, 2025
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Error While running npt equillibration of last frames extracted form complex
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0
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12
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May 22, 2025
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System has non-zero total charge: -1.000000
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1
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21
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May 19, 2025
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ERROR 1 [file dd.itp, line 198]: No default Proper Dih. types
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0
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13
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May 19, 2025
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Error ABFE calculation
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0
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11
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May 19, 2025
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Splitting 100ns Gromacs runs into 25ns smaller chunks
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0
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19
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May 19, 2025
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RESNAME error while using cgenff_charmm2gmx script
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1
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237
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May 18, 2025
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MSD changes with .xtc timestep
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0
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20
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May 17, 2025
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Segmentation fault or cuda error #700 during eABF/WTM-eABF calculations
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0
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7
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May 17, 2025
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Ligand Preparation for CHARMM36ff - Issue with halogens (Cl, Br)
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0
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16
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May 13, 2025
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Rerun xtc file generates different potential energies compared to original data
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2
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19
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May 14, 2025
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Need help minimising a backmapped system (I used backward method)
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0
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12
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May 12, 2025
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Update Groups Can't Be Created for GROMACS2024
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2
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29
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May 6, 2025
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Fixing coordinates of a chain after simulation
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6
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46
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May 4, 2025
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SMD output files and interpretation
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0
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11
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May 2, 2025
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RTX 5070 Not Utilized
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2
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95
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April 30, 2025
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How do we omit the positive/negative strain at zero stress?
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1
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29
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April 29, 2025
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Protein-Lipid system, protein keeps flipping or jumping
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2
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32
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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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20
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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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25
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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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13
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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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32
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April 22, 2025
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Error during energy minimization
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4
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39
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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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26
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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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16
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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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45
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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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79
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April 9, 2025
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