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Maxwell distribution gen_t
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6
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74
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August 12, 2025
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Box re-sizing After running the md simulation
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5
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83
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June 12, 2025
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Adding [Fe4S4]+2 cluster parameters to charmm36.ff file
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2
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112
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August 5, 2025
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Simple Pulling script 1D 1 group
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0
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33
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May 17, 2025
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Simulation with large number of particles
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4
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83
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September 4, 2025
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Segfault with ntmpi >2 with 2 GPUs
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6
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69
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November 12, 2025
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PBC changing drastically vertical in replicas of membrane protein with plumed
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6
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72
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November 12, 2025
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Illegal memory access
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2
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104
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June 12, 2025
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Protein-Lipid system, protein keeps flipping or jumping
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2
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118
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April 25, 2025
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Pressure Scaling more than 1% and volume fluctuations
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1
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130
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July 25, 2025
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21st January, GROMACS quarterly planning meeting 9:00 CET
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6
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100
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January 28, 2026
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what should do with zink-protein.pdf to get topology file?
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5
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89
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October 7, 2025
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Query about pullf.xvg plot
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4
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94
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July 23, 2025
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Problem with gromacs script generetated with charmm-gui
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3
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84
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July 30, 2025
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Is it possible to extract coordinates from a .cpt file?
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4
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81
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December 15, 2025
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Gmx-mdmat-queries
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0
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35
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September 30, 2025
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g_mmpbsa update for latest GROMACS
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0
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176
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June 4, 2025
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GROMACS can't find files that are in the working directory
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3
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87
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November 14, 2025
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gmx_ffconv: A Fast, User-Friendly Semi-Automated All-Atom Force Field Converter for GROMACS
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0
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168
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September 21, 2025
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GROMACS 2025.3 installation error
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2
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98
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September 15, 2025
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Looking for RAM-intensive GROMACS benchmark/input files
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2
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108
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July 21, 2025
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Slipids instead of CHARMM-GUI
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3
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81
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October 3, 2025
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Gromacs could find the Adaptivecpp/hipSYCL compiler
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3
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86
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July 3, 2025
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Hydrogen bonds increase with temperature in MD simulation – unexpected behavior
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4
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89
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October 3, 2025
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Calculation of Interaction energies
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5
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96
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March 30, 2026
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CUDA compilation error (WSL2 - Ubuntu 24.04, GeForce RTX 3050 Laptop GPU )
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5
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81
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December 7, 2025
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How to set up protein–peptide complex simulation in GROMACS: peptide as ligand or whole complex?
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1
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121
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September 29, 2025
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Energy minimization using only CPU (GPU not used) — GROMACS 2025.3 version used on Ubuntu
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1
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110
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September 15, 2025
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HPC Software Scientist: GROMACS / Mixed Precision (KTH/PDC, Stockholm)
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0
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163
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November 19, 2025
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Comm-mode setting in applied field simulation in membrane-protein complex
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3
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94
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September 9, 2025
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The potential energy becomes positive after assigning partial charges
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4
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71
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November 18, 2025
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Water appearing in bilayer core during NPT
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2
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98
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May 12, 2025
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Membrane artefacts when pulling membrane proteins together using Martini forcefield
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3
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85
|
September 4, 2025
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Membrane Equilibrium
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3
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81
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June 2, 2025
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Odd runtime error -> Condition: numOpenmpThreadsForClearing_ >= 1
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2
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90
|
April 30, 2025
|
|
How to include bound calcium in amylase structure
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4
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69
|
November 21, 2025
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Protein glycan simulation
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4
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69
|
November 23, 2025
|
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Quarterly planning meeting - 21st May - at 13:00 CET
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4
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106
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May 21, 2025
|
|
Post-doctoral positions Campinas/Brazil (UNICAMP)
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0
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165
|
May 30, 2025
|
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GROMACS 2025.3 + Plumed +GPU + MPI
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2
|
107
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November 24, 2025
|
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Description of Gromacs .trr files format
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3
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77
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June 5, 2025
|
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Core dumped error while production run
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5
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80
|
September 27, 2025
|
|
Removing water molecules from tpr file while conserving correct protein chain assignment
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2
|
111
|
July 9, 2025
|
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Viscosity and nstenergy
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3
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75
|
November 13, 2025
|
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Pulling simulations help
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1
|
110
|
June 28, 2025
|
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Query:Reagrding using the multiple nodes's GPU or CPU to run MD production step in gromacs
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4
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83
|
November 20, 2025
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Position restraints causing mdrun to stall on step 0
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3
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76
|
November 17, 2025
|
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October 15th, bi-weekly GROMACS developer meeting
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2
|
91
|
October 16, 2025
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Modifying topol.top with each step of peptide insertion over membrane from CHARMM-GUI
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2
|
95
|
August 2, 2025
|
|
Dear all, This .mdp file below is from an old tutorial. How would it look in the new version?
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2
|
85
|
April 30, 2025
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