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Energy minimization stops abruptly without force convergence and segmentation fault
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8
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164
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November 11, 2025
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Rigid TIP4P energy and force computations
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8
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164
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September 5, 2025
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GROMACS 2024.6 patch release available
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0
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82
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August 22, 2025
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NVT/NPT runs
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6
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176
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August 12, 2025
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GROMACS 2026.0 release
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0
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77
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January 19, 2026
|
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Illegal memory access error #700 CUDA
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2
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245
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December 3, 2025
|
|
Has anyone successfully used GROMACS 2023 with 5070Ti GPUs?
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3
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231
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October 30, 2025
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Peptide membrane simulation
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7
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173
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March 13, 2026
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Nvcc error when running CMake
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2
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247
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August 27, 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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167
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September 14, 2025
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RTX 5090 (sm_120) PTX JIT compilation failure with CUDA 13.0 + Gromacs 2025.3
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0
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411
|
October 16, 2025
|
|
Create .xtc file with rectangular unit cell?
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7
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149
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November 14, 2025
|
|
RMSD graph after protein protein md simulation
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4
|
186
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September 8, 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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142
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December 10, 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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161
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August 15, 2025
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Discrepancy Between MMPBSA Binding Energy and Experimental Value
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2
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233
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October 17, 2025
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Make command failing with NVCC 13.0 on GROMACS 2025.2
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2
|
225
|
August 9, 2025
|
|
Fourierspacing
|
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4
|
168
|
December 16, 2025
|
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Adding KCX residue to residuetypes.dat
|
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5
|
164
|
December 5, 2025
|
|
Problem in the umbrella histrograms
|
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5
|
154
|
September 17, 2025
|
|
Calculation of Coulomb 1-4 energies and Coulomb SR energies
|
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5
|
149
|
November 24, 2025
|
|
GROMACS 2025.3 CUDA 13 RTX 5070 Ti Fails on Simulations
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2
|
205
|
October 14, 2025
|
|
PBC centering Issue
|
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3
|
182
|
March 25, 2026
|
|
GPU-binding with CRAY-MPICH causes crash?
|
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3
|
178
|
November 19, 2025
|
|
2019 Gromacs boresch restraints not working
|
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6
|
147
|
September 24, 2025
|
|
GROMACS 2023.4 on RTX5080
|
|
1
|
243
|
October 10, 2025
|
|
Gromacs 2025.3 installation, make check regression tests /complex failed
|
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5
|
156
|
November 12, 2025
|
|
Calculating the free energy of binding using AWH approach
|
|
8
|
148
|
May 28, 2026
|
|
Postdoctoral and Phd Positions @MPI-NAT (Göttingen, Germany)
|
|
0
|
325
|
September 26, 2025
|
|
Box changing shape after equilibration
|
|
8
|
125
|
May 26, 2026
|
|
Error parameters for dihedral type 9
|
|
5
|
134
|
December 5, 2025
|
|
5060 with GROMACS
|
|
1
|
221
|
September 26, 2025
|
|
CUDA compilation error (WSL2 - Ubuntu 24.04, GeForce RTX 3050 Laptop GPU )
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5
|
139
|
December 7, 2025
|
|
Gromacs and cuFFT
|
|
6
|
132
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July 31, 2025
|
|
Pull code on a long filament
|
|
7
|
130
|
August 12, 2025
|
|
How to add terminal caps in AMBER with GROMACS
|
|
1
|
222
|
December 3, 2025
|
|
NVIDIA ADA gpu (5070 ti and 5080) failed to be used during simulation in gromacs 2024.4
|
|
2
|
173
|
October 27, 2025
|
|
Install Gromacs using conda
|
|
1
|
210
|
April 4, 2026
|
|
.sh script to execute Gromacs in Slurm Inquiry?
|
|
3
|
153
|
September 23, 2025
|
|
ZINK in Protein
|
|
4
|
154
|
October 21, 2025
|
|
Protein-ligand-membrane simulation
|
|
3
|
152
|
September 13, 2025
|
|
Fatal error, coordinate mismatch
|
|
5
|
120
|
September 5, 2025
|
|
Bad diagrams for a protein complex, maybe because of bad trjconv
|
|
6
|
122
|
October 12, 2025
|
|
Should I manually set -ntomp 16 or let Gromacs auto-configure its settings？
|
|
4
|
135
|
December 29, 2025
|
|
How to make index group for backbone atoms of a protein chain
|
|
3
|
145
|
October 30, 2025
|
|
Calculation of Interaction energies
|
|
5
|
143
|
March 30, 2026
|
|
Awh - gromacs 2026.1
|
|
7
|
106
|
March 27, 2026
|
|
Simulation box size?
|
|
7
|
111
|
May 19, 2026
|
|
GROMACS 2026.3-dev on gfx1201 (RX 9070 XT) - Device detection failure
|
|
5
|
112
|
May 26, 2026
|
|
Change in Volume Fluctuations / Compressibility for TIP4P/2005 Between GROMACS 2016 and 2024
|
|
6
|
109
|
October 16, 2025
|