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Amber99sb-ildn ff with Hydroxyproline
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0
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28
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January 7, 2026
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Conducting MD simulation on a zinc metalloprotein with 4 zinc ions
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0
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23
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January 7, 2026
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Is it possible to add other form of lennard jones potential form (such as LJ9-3, LJ6-3) in gromacs?
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3
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35
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January 7, 2026
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Fatal error: number of coordinates in coordinate file does not match topology file
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7
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1698
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January 7, 2026
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Steered MD Simulation using Gromacs
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2
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37
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January 7, 2026
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Does GROMACS distinguish Rp/Sp chiral phosphate modifications at O1P vs O2P in DNA?
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0
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13
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January 5, 2026
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High pressure in x and y axis in a buble in a nano channel
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2
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23
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January 5, 2026
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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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20
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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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9
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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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306
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December 29, 2025
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SAM co-factor with CHARMM force field for GROMACS silmualtion
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9
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198
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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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58
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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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20
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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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19
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December 23, 2025
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PMF for angle rotations
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2
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713
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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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364
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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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82
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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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17
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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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31
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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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242
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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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29
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December 16, 2025
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Fourierspacing
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4
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75
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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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56
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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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48
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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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27
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December 16, 2025
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Wrapping trajectories in trjconv
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5
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62
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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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35
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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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468
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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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69
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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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2004
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December 11, 2025
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