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Non-integer total charge after partial charge replacement for a covalent Cys–maleimide patch
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0
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23
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December 31, 2025
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Colvars' distancePairs to get minimum distance between molecules
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1
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13
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December 30, 2025
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Installation error, missing libcufft.so.10
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2
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327
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December 29, 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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61
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December 29, 2025
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Regressiontests/complex tests fail with intelmpi GHROMACS build
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0
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21
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December 23, 2025
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Allow extra mpiexec parameters for GNU openmpi tests run
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0
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20
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December 23, 2025
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PMF for angle rotations
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2
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716
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December 19, 2025
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GROMACS functions for dihedral angles
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1
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370
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December 19, 2025
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Alchemical Free Energy calculation (dH/d\lambda) of a tabulated potential
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2
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83
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December 18, 2025
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Ligand mlecule containing boron atom
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0
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18
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December 18, 2025
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Clarification on gmx select moltype syntax in GROMACS 2025.3
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1
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33
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December 17, 2025
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Best practice for using newer AMBER force fields (ff19SB) in GROMACS?
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3
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297
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December 17, 2025
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Unusal barostat instability when using rocm-heffte that is not present when using vkfft
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1
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32
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December 16, 2025
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Fourierspacing
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4
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84
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December 16, 2025
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Issue with Replica Index Mismatch During Demultiplexing in REST2 Simulations
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1
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64
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December 16, 2025
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How can we remove translational motion in a specific group?
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1
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50
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December 16, 2025
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Unphysical Behavior of Contact Autocorrelation Function for Mobile–Fixed Pairs in GROMACS?
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0
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29
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December 16, 2025
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Wrapping trajectories in trjconv
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5
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68
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December 15, 2025
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Is it possible to extract coordinates from a .cpt file?
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4
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37
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December 15, 2025
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Please help me! Low GROMACS performance on RTX 5090
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7
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482
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December 14, 2025
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Awh friction tensor and friction metric relation with two reaction coordinates
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5
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72
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December 12, 2025
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Doubt regarding Gmx hbond analysis
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9
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2013
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December 11, 2025
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State of native PLUMED interface in GROMACS
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5
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113
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December 10, 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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75
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December 9, 2025
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Steered molecular dynamics - umbrella samling
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1
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49
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December 8, 2025
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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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54
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December 7, 2025
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Virtual_sites
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13
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165
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December 6, 2025
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PCA and DCCA analysis
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1
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22
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December 6, 2025
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'topol' does not exist or is not accessible
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2
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2151
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December 6, 2025
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Energy minimization crashes on GPU but not CPU
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2
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22
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December 6, 2025
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