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How to use the forum
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0
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4263
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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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2149
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April 24, 2020
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Ligand dissociation in certain frames when viewing in pymol
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0
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6
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November 2, 2026
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Constraints = h-bonds skips hydrogens whose names don't start with H (issue #5745)
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4
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67
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November 1, 2026
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Title: Guidance on validating CGenFF ligand parameters for GROMACS molecular dynamics simulations
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5
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75
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November 1, 2026
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GROMACS 2026.3-dev on gfx1201 (RX 9070 XT) - Device detection failure
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6
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329
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October 31, 2026
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Ligand dissociation from the binding pocket and high RMSD (>8 Å) during MD simulation using
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2
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54
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October 31, 2026
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Insane pdb output
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1
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46
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October 29, 2026
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Local stress first moments for Martini 3 cholesterol: constraints and type-4 virtual sites
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2
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28
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October 29, 2026
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Adding Bond Connection 2'-5' RNA
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1
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38
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October 28, 2026
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Gro files with millions of beads
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1
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46
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October 26, 2026
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Problems installing gromacs 2025.2 on AMD 9070XT GPU with HIP
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22
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860
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October 25, 2026
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PMF plateaus in bulk water instead of returning to zero — DMP permeation through POPC bilayer (GROMA
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2
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70
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October 23, 2026
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How to calculate residue‑membrane contact profile (residue index vs contact count) in GROMACS‑2018 +
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2
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53
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October 20, 2026
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Chloroform as a solvent in Charmm36 force field
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4
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331
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October 18, 2026
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Backport request: Windows GRO trajectory fix (450256fc) missing from release-2025/2026
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0
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36
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October 16, 2026
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Generating GROMACS Topology for a Head-to-Tail Cyclic Peptide Using CHARMM36m
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0
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66
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October 16, 2026
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How create uneven box for all-atom simulation
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4
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59
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October 15, 2026
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Gromacs for Windows on Arm Architecture for Copilot+PC
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7
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144
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October 14, 2026
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Periodicity with nwall=1
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4
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69
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October 14, 2026
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pH dependent simulation
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1
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82
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October 14, 2026
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How to Set Up Zn–Protein Coordination for a Three-Zn Metalloenzyme in GROMACS 2024 Using CHARMM36
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0
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34
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October 13, 2026
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Position restraints and mdp setup after an AmberTools(ZAFF) -> ParmEd -> GROMACS handover
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0
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43
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October 13, 2026
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Mdp file differences between CHARMM27 and CHARMM36 parameters
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4
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110
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October 7, 2026
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Hardware advice: RTX 5080 vs 5090 for 50k-100k atom protein systems
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1
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96
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October 2, 2026
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How to generate a GROMACS topology (.itp) for a silver nanocluster using the INTERFACE Force Field?
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0
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45
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September 30, 2026
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PlumedMDTests Failing Gromacs 2026.3
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1
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75
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September 29, 2026
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Addition of AMBER OL3 Force field in GROMACS
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2
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120
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September 28, 2026
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Advice on High Penalty in CGenff generated topology
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1
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69
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September 26, 2026
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GROMACS hydrogen-bond analysis question
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1
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56
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September 22, 2026
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