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Install workflow with AMD GPU support (Framework 16, Ubuntu 24.04, GPU: AMD Radeon RX 7700S)
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10
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1448
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July 16, 2025
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Small questions about covalent bound ligand
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19
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1230
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June 5, 2025
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Hello all please help me for gromacs installation with cuda. I m getting following error
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13
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745
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January 3, 2025
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A patched or uneven lipid bilayer Symmetric membrane after minimisation (Fmax<100)
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9
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1176
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January 28, 2025
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Gromacs install with conda but can't run on GPU
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20
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620
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January 4, 2025
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Gromacs 2024.2 giving weird result!
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9
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731
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January 29, 2025
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Using GROMACS on the DGX B200
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13
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449
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August 11, 2025
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Umbrella sampling - what values of force constant and velocity should I use?
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18
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362
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December 18, 2024
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I cannot follow the martini tutorial Parametrization of a new small molecule
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11
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369
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July 31, 2025
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Error: One or more water molecules can not be settled
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9
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374
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November 14, 2024
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Umbrella-sampling setup of molecule permeation through interface surfactant membrane
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20
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253
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June 4, 2025
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System blowing up during equilibration step
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11
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289
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October 20, 2024
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Membrane Protein ligand simulation
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11
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287
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July 10, 2025
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Cutoff-dependent deviations in free energy for force switching and potential shifting
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23
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263
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April 10, 2025
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How to simulate d-amino acids
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10
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295
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March 8, 2025
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Simple energy minimization of a PDB file, is that right?
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16
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222
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January 17, 2025
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Ligand leaving binding pocket
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15
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237
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March 23, 2025
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Problems installing gromacs 2025.2 on AMD 9070XT GPU with HIP
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16
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190
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July 14, 2025
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Modifying CHARMM GUI files to work with OPC water model and CHARMM36
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9
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233
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May 17, 2025
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SMD Pulling of DNA Toward Asymmetric Bilayer
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18
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183
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May 17, 2025
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Pressure equilibration
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10
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189
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February 14, 2025
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Manual Calculation of Coulomb (SR) is inconsistent with Gromacs
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14
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162
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March 20, 2025
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Umberlla sampling for protein ligand complex
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31
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141
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August 5, 2025
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Hydrogen Bond Autocorrelation Functions
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9
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217
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February 4, 2025
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Why deformation simulation produce Young's modulus significantly different from experimental value?
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10
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184
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January 13, 2025
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Unusual aggregation of gas molecules
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12
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173
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May 4, 2025
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How renumber my gro file after removing one residue?
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10
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158
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March 6, 2025
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LINCS error while performing pull simulations?
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17
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88
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March 18, 2025
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How does "-[no]correct (no)" flag works in gmx potential tool?
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10
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146
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March 28, 2025
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Query in devoloping topology regarding
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20
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106
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March 18, 2025
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Strange electrostatic potential THF
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14
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110
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October 25, 2024
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Contribute to GROMACS Project
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17
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126
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March 9, 2025
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Segmentation fault in MARTINI 2.2 with pulling
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16
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81
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February 12, 2025
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Cannot figure out why gmx_mpi cannot detect nvidia GPU
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9
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120
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December 5, 2024
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How to add nonstandard residue or cofactor in charmm36 force field for protein topol.top
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11
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89
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December 2, 2024
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There are inconsistent shifts over periodic boundaries in a molecule type
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14
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89
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June 16, 2025
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How to write flat-bottomed position restraints to prevent water layer from moving in Z direction?
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10
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107
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November 23, 2024
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CO3-- angle modification
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26
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67
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December 17, 2024
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Build issue on cray-system (Gromacs 2025.0)-multiple static assertion issues
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10
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113
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March 30, 2025
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How to access velocity information in a custom ForceProvider module (without modifying `mdrun`)
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10
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88
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June 4, 2025
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Using minimum distance for umbrella sampling
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11
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102
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June 5, 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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101
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April 9, 2025
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Should I use two T-coupling groups for ice+graphene?
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9
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74
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December 20, 2024
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Discrepancy in Tripeptide Aggregation Behavior Between GROMACS 2020.1 and 2023.3
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20
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124
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September 15, 2025
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Protein ns MD simulation and other times recommended inquiry?
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18
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91
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September 27, 2025
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Grompp handling bonded potentials
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14
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59
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April 7, 2025
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Charm gui equilibration steps
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9
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68
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September 5, 2025
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Potential bug/unexpected interaction between LINCS constraints and too skew box
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9
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75
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May 15, 2025
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Pressure application to separate oil in water through amorphous polymer membrane
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14
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74
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February 8, 2025
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Lennard Jones Shifted Radius
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10
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69
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March 14, 2025
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