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Gromacs warning when calculating RMSD: excessively large distances exist or the system is exploding
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1
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41
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June 24, 2026
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Fatal Error: no domain decomposition for rank 4, min cell size 1.776 nm
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1
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41
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June 24, 2026
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GROMACS pdb2gmx Warning: Missing Atoms (H and O) in AlphaFold3-Derived TCR–pMHC Structure
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1
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37
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June 24, 2026
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TIP4P/2005 water model
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2
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604
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June 22, 2026
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Run gmx energy on a large number of systems
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2
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47
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June 18, 2026
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Questions about inter domain/chain distance restraint
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0
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23
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June 17, 2026
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[Help] Seeking MDP files for graphene oxide / phenol / water adsorption system
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0
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28
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June 16, 2026
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WT vs mutant protein-protein complex MD: should mutant be generated from WT docked complex or redock
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0
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30
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June 15, 2026
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Forcefield for guanidium acetate
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0
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32
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June 12, 2026
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Surface tension calculation of gas-liquid interface
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2
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211
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June 12, 2026
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Polymer expansion instead of compression when using wall potential in Gromacs?
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6
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76
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June 12, 2026
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IFT in CG simulation using MARTINI 3.0
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1
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53
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June 12, 2026
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Charmm36 and lj-pme setting
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2
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99
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June 12, 2026
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Shear Viscosity Calculation for Isotropic Molecules
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7
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112
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June 9, 2026
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Deform by Gromacs to apply shear rate
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8
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2645
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June 9, 2026
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ForceField for Intrisically disordered protein
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14
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205
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June 8, 2026
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Statistical Analysis Method for Peak force and total work in Steered molecular dynamics
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3
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70
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June 4, 2026
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What if the protein contains mutations and missing residues?
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2
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119
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June 4, 2026
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Gmx anaeig problematic error "Dimensions in the eigenvector files don't match"
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4
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80
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June 3, 2026
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Modified dihedral notation
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6
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103
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June 3, 2026
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Convert amber to gromacs
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0
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68
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June 2, 2026
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Force Field-angle
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2
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52
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June 1, 2026
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Is there a way to perform simulations with less standard addatives?
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3
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64
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June 1, 2026
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Calculating the free energy of binding using AWH approach
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8
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191
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May 28, 2026
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Box changing shape after equilibration
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8
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168
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May 26, 2026
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GROMACS 2026.3-dev on gfx1201 (RX 9070 XT) - Device detection failure
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5
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214
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May 26, 2026
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DCLE diffuse into Bulk solution from membrane after 1.8 ns equilbration in HMMM (Charmm-Gui)
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0
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37
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May 26, 2026
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Possible inconsistency when mixing GROMACS 2023.1 and 2025.x for umbrella sampling workflows
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2
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69
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May 23, 2026
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For those who wanna build on Windows with Visual Studio 2026
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1
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76
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May 20, 2026
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Simulation box size?
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7
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155
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May 19, 2026
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