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Adding missing dihedral interactions to a Force Field
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1
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35
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October 31, 2025
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Peptide membrane simulation
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2
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55
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October 31, 2025
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Clarification on gmx select moltype syntax in GROMACS 2025.3
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0
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19
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October 30, 2025
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Has anyone successfully used GROMACS 2023 with 5070Ti GPUs?
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3
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94
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October 30, 2025
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Ligand jumping from the box
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0
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23
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October 30, 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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50
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October 30, 2025
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Free-energy on virtual sites only (or vice versa)
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2
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46
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October 29, 2025
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Umbrella Sampling: Dimension of Reaction Coordinate
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1
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36
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October 29, 2025
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Constraint in stochastic dynamics
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3
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44
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October 29, 2025
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Assertion failed for buckingham interacting solid
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1
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14
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October 28, 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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57
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October 27, 2025
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Doubt regarding Gmx hbond analysis
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8
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1958
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October 27, 2025
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High potential energy
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0
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13
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October 26, 2025
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Hydrogen bond analysis in MD simulation
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2
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61
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October 26, 2025
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How to setup protein-ligand simulation using CHARMM-GUI for ligand preparation
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9
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116
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October 26, 2025
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Possible HIS inconsistency in Gromacs CpHMD example
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0
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22
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October 24, 2025
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Feasibility of using Gromacs
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1
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41
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October 24, 2025
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System size effect on the solvent density profile
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4
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46
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October 24, 2025
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The shortest periodic distance is very small. How to solve this problem without changing box?
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3
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34
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October 23, 2025
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Correctness of RDF between water and protein obtained
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0
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30
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October 22, 2025
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Umbrella Sampling - Incomplete WHAM Analysis
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12
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116
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October 22, 2025
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Martini 3 Octanol Coordinate File
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1
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27
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October 22, 2025
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Free Energy Calculations
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1
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25
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October 22, 2025
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Problems installing gromacs 2025.2 on AMD 9070XT GPU with HIP
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21
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330
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October 21, 2025
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ZINK in Protein
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4
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60
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October 21, 2025
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Topology files with packmol
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6
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658
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October 20, 2025
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How to show gmx spatial output as a colourmap (heat map)?
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0
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33
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October 20, 2025
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Water chains growing out of MOF membrane (artefact?)
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9
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72
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October 20, 2025
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Umbrella sampling PMFs with additional restraints
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0
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36
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October 20, 2025
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Water accumulation in slab geometry
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0
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25
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October 20, 2025
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