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How to use the forum
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1
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3845
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October 28, 2020
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About the User discussions category
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0
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2034
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April 24, 2020
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Fatal User Error 1002: '#pragma omp single' improperly nested in a work-sharing construct
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1
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12
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July 11, 2025
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RMSD result presentation
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3
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38
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July 10, 2025
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RMSD presentation
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0
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10
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July 10, 2025
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Membrane Protein ligand simulation
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11
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194
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July 10, 2025
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Removing water molecules from tpr file while conserving correct protein chain assignment
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2
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28
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July 9, 2025
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PTX JIT compilation failed on 5070Ti with GROMACS 2025
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0
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14
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July 9, 2025
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Is It Correct to Increase Ligand Position Restraint to 1000 kJ/mol/nm² in CHARMM-GUI Equilibration?
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0
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8
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July 9, 2025
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Generation of .itp files for small molecules for OPLS and AMBER force fields in the GROMACS package
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0
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12
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July 9, 2025
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How to use gmx hbond to analyze hydrogen bond between two chains of a homodimer?
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4
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1054
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July 9, 2025
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Residue not found in residue topology database
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0
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7
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July 9, 2025
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Running gmx_mpi mdrun on a local workstation to perform REMD returns an "Invalid MIT-MAGIC-COOKIE-1"
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3
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397
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July 8, 2025
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Surface tension of liquid drop
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0
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6
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July 8, 2025
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The largest distance between non-perturbed excluded atoms ERROR
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9
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1511
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July 8, 2025
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Flat-bottom position restraints on water molecules
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5
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25
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July 7, 2025
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Frozen beads - no movements
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2
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21
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July 7, 2025
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How to write ryckaert-bellemans function in oplsaa force field
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0
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10
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July 7, 2025
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Restraining Solvent Molecules Under an Ice Slab
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0
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12
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July 6, 2025
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Problems installing Gromacs 2025.2 with CUDA 12.9
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2
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48
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July 5, 2025
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Low density after NPT step (methanol/water mixture solvent)
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1
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27
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July 4, 2025
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Sbatch: error: Batch job submission failed: Node count specification invalid
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2
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17
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July 4, 2025
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Gromacs could find the Adaptivecpp/hipSYCL compiler
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3
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15
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July 3, 2025
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Guidance on Identifying CPU vs. GPU Bottlenecks in GROMACS Simulations
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8
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64
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July 3, 2025
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Segmentration Fault and to small of a timestep problem from a Amber built system
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19
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548
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November 11, 2024
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Simulation replicates and duration
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0
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16
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July 3, 2025
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How to simulate the specific residues by mentioning their position in the sequence?
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0
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16
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July 3, 2025
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74% GPU utilization and 2/3 power usage on WSL2
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1
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28
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July 2, 2025
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Building GROMACS on MI300X/MI325X using AdaptiveCpp and ROCM 6.33 failed due to incorrect GLIBCXX
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1
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26
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July 2, 2025
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Escape prime (') char in atom name for selection command
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5
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51
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July 2, 2025
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