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How to use Neural Network Potentials in Gromacs 2025
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3
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375
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May 19, 2025
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Unusual RMSD of ligand-protein
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6
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242
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May 23, 2025
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Help: RTX 5080 (Blackwell, Compute Capability 12.1) + WSL2 + CUDA 13.0 “No Kernel Image Available”
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2
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357
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October 5, 2025
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How to determine the number of water molecules in a box? gmx insert-molecules or gmx solvate?
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8
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200
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November 20, 2025
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Pressure scaling more than 1%. This may mean your system is not yet equilibrated
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5
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274
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September 15, 2025
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Simulations with time step 4 fs using constraints=H-angles
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6
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229
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April 23, 2025
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GROMACS 2026 beta release available
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0
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98
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November 20, 2025
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Guidance on Identifying CPU vs. GPU Bottlenecks in GROMACS Simulations
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8
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194
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July 3, 2025
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CUDA error #218
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3
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302
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November 13, 2025
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Backmapping from coarse grain to all atom
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3
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280
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June 26, 2025
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Rocm could not find /opt/rocm/llvm/lib/cmake/llvm/
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4
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224
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May 28, 2025
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High RMSD of a multi-domain protein
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5
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214
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July 21, 2025
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Running 100 ns GROMACS MD of a protein-ligand complex locally on Mac — is it feasible or worth it?
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4
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208
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July 1, 2025
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How to deal with protonation state in GROMACS? (encountering fatal error)
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4
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197
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September 29, 2025
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Unexpected “empty spaces” / low local density after NVT equilibration despite successful EM - Is thi
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8
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143
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December 9, 2025
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Accelerated Weight Histogram Method: from Principles to Practice
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0
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81
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February 10, 2026
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State of native PLUMED interface in GROMACS
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5
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182
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December 10, 2025
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Postdoctoral position at RMIT (Melbourne, Australia)
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1
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299
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January 29, 2026
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Splitting 100ns Gromacs runs into 25ns smaller chunks
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0
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78
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May 19, 2025
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-noappend constant-pH MD
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7
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150
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June 5, 2025
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Installation Error on WSL2 with CUDA Toolkit
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1
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304
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August 13, 2025
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NVT Equilibration problem with interface system
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8
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137
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April 22, 2025
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GROMACS 2024.6 patch release available
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0
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75
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August 22, 2025
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GROMACS hangs on AMD GPU
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8
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165
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June 2, 2025
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Mdrun crashes with some md parameter during NPT (gmx compiled for rocm,AdaptiveCPP)
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8
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154
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May 22, 2025
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What is the currently best OS for GROMACS?
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6
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155
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November 11, 2025
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Filed regression in GROMACS 2025.1
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6
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153
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August 29, 2025
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NVT/NPT runs
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6
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146
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August 12, 2025
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GROMACS 2026.0 release
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0
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62
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January 19, 2026
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GROMACS 2026.1 patch release available
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0
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62
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March 6, 2026
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Rigid TIP4P energy and force computations
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8
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125
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September 5, 2025
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Wrapping trajectories in trjconv
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5
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145
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December 15, 2025
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Energy minimization stops abruptly without force convergence and segmentation fault
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8
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112
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November 11, 2025
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PhD and Postdoc positions on MD simulation projects in Göttingen, Germany
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0
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339
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July 3, 2025
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Make command failing with NVCC 13.0 on GROMACS 2025.2
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2
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197
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August 9, 2025
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Create .xtc file with rectangular unit cell?
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7
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124
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November 14, 2025
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Rotating protein in trajectory
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6
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131
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May 1, 2025
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Has anyone successfully used GROMACS 2023 with 5070Ti GPUs?
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3
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171
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October 30, 2025
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Is Intel GPU support available in GROMACS through WSL2 Ubuntu on Windows?
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1
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208
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November 5, 2025
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Normal Mode Analysis – Minimization Doesn’t Reach Target emtol & Zero Eigenfrequencies
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7
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124
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August 15, 2025
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Running MD with a UNL residue name in the pdb file
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5
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120
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September 14, 2025
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How to correctly define disulfide bonds in GROMACS?
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0
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307
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May 20, 2025
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Adding external gpu force to gromacs result in energy conservation problem
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8
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108
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December 10, 2025
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Water surface tension
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8
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112
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June 18, 2025
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RMSD graph after protein protein md simulation
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4
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132
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September 8, 2025
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Osmotic pressure simulations using the pull code
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6
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110
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August 7, 2025
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Nvcc error when running CMake
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2
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166
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August 27, 2025
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How to create topology file for amorphous silica?
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3
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141
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July 18, 2025
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+++ assertion failed: i>0 serial of an atom cannot be zero
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3
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140
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April 23, 2025
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Computing codes of GROMACS for free
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4
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137
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August 3, 2025
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