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How to use the forum
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1
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3989
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October 28, 2020
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About the User discussions category
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0
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2071
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April 24, 2020
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Regressiontests/complex tests fail with intelmpi GHROMACS build
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0
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8
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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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9
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December 23, 2025
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Installation error, missing libcufft.so.10
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1
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272
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December 20, 2025
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PMF for angle rotations
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2
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701
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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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348
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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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74
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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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10
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December 18, 2025
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Gmx filter
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8
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43
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December 17, 2025
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Clarification on gmx select moltype syntax in GROMACS 2025.3
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1
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29
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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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150
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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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22
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December 16, 2025
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Fourierspacing
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4
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45
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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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28
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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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39
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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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20
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December 16, 2025
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Fatal error: number of coordinates in coordinate file does not match topology file
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5
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1625
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December 16, 2025
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Wrapping trajectories in trjconv
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5
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43
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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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17
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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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397
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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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60
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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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1989
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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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67
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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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36
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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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29
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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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36
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December 7, 2025
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Virtual_sites
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13
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137
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December 6, 2025
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PCA and DCCA analysis
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1
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18
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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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2121
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December 6, 2025
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