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Gromacs 2025.3 installation, make check regression tests /complex failed
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5
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129
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November 12, 2025
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2019 Gromacs boresch restraints not working
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6
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125
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September 24, 2025
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Fixing coordinates of a chain after simulation
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6
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110
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May 4, 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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Why am I getting constant lambda values in constant pH MD for a tripeptide system?
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4
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129
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April 23, 2025
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Calculation of Coulomb 1-4 energies and Coulomb SR energies
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5
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115
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November 24, 2025
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Unexpected geometry change when combing `freezegrps` with `constraints` and running MD
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6
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114
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June 19, 2025
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Postdoctoral and Phd Positions @MPI-NAT (Göttingen, Germany)
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0
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270
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September 26, 2025
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Using separate thermostat groups in non-equilibrium MD
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2
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88
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May 12, 2025
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Gromacs and cuFFT
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6
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111
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July 31, 2025
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GROMACS 2025.3 CUDA 13 RTX 5070 Ti Fails on Simulations
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2
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153
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October 14, 2025
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RMSD result presentation
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3
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131
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July 10, 2025
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Fourierspacing
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4
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117
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December 16, 2025
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GROMACS 2023.4 on RTX5080
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1
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179
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October 10, 2025
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Bad diagrams for a protein complex, maybe because of bad trjconv
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6
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107
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October 12, 2025
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Adding KCX residue to residuetypes.dat
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5
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115
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December 5, 2025
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Pull code on a long filament
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7
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106
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August 12, 2025
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.sh script to execute Gromacs in Slurm Inquiry?
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3
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125
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September 23, 2025
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Fatal error, coordinate mismatch
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5
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99
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September 5, 2025
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Interpretation of Nonzero 14-LJ and 14-Coul Terms for Nonbonded Groups
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7
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99
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May 8, 2025
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PhD position on Molecular Dynamics at the University of Groningen
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0
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238
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May 6, 2025
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Error parameters for dihedral type 9
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5
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104
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December 5, 2025
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Installation error GLOG?
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2
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147
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August 26, 2025
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For two examples, the eigenvalues obtained from `g_covar` are all zeros
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3
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119
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April 11, 2025
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Help with Hemoglobin Simulation – (Heme Parameters and Force Field Compatibility
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1
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168
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June 24, 2025
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HPC Software Scientist: Mixed Precision in molecular dynamics / GROMACS
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0
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234
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July 7, 2025
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How to make index group for backbone atoms of a protein chain
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3
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113
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October 30, 2025
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Update Groups Can't Be Created for GROMACS2024
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2
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138
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May 6, 2025
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Discrepancy Between MMPBSA Binding Energy and Experimental Value
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2
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142
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October 17, 2025
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PhD position MD + NMR
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0
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221
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May 20, 2025
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Flat-bottom position restraints on water molecules
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5
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104
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July 7, 2025
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Protein-ligand-membrane simulation
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3
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118
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September 13, 2025
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Change in Volume Fluctuations / Compressibility for TIP4P/2005 Between GROMACS 2016 and 2024
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6
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93
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October 16, 2025
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Error in minimization run for free energy calculation
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5
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99
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July 25, 2025
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ZINK in Protein
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4
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108
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October 21, 2025
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Illegal memory access error #700 CUDA
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2
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129
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December 3, 2025
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5060 with GROMACS
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1
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154
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September 26, 2025
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Sbatch: error: Batch job submission failed: Node count specification invalid
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2
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121
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July 4, 2025
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How to add terminal caps in AMBER with GROMACS
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1
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153
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December 3, 2025
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NVIDIA ADA gpu (5070 ti and 5080) failed to be used during simulation in gromacs 2024.4
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2
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123
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October 27, 2025
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Deployment of Gromacs with CUDA
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1
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148
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May 2, 2025
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GPU-binding with CRAY-MPICH causes crash?
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3
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114
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November 19, 2025
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Error: Positive value for solvation free energy
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8
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95
|
July 30, 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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217
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October 16, 2025
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Should I manually set -ntomp 16 or let Gromacs auto-configure its settings？
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4
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103
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December 29, 2025
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Uniaxial Elongation to get tensile stress vs. tensile strain curve
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7
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98
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August 29, 2025
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Large differences in gmx mindist values with and without PBC correction
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5
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79
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November 25, 2025
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Error while analyzing .tpr file generated using gromacs 2025.2
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6
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82
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August 11, 2025
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Using H2O2 as a solvent for MD simulation
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3
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99
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September 19, 2025
|
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Hydrogen bond analysis in MD simulation
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2
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116
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October 26, 2025
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