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How to simulate EDLC (Electrochemical Double Layer)?
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1
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171
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July 24, 2026
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Simulation of a dizinc metallo protein
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6
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598
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July 24, 2026
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When is trajectory preprocessing (whole/cluster/nojump/center) actually required for analysis?
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2
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101
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July 24, 2026
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Umbrella sampling simulation pulling towards periodic box using martini 3 forcefield
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3
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64
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July 23, 2026
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X2top not generating listed interactions correctly
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1
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49
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July 23, 2026
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Simulating an Infinite polymer across boundaries
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1
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56
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July 23, 2026
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"No default Per. Imp. Dih. types" when using amber14sb_parmbsc1_cufix force field
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0
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33
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July 21, 2026
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How to remove duplicate frames
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2
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47
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July 20, 2026
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Gmx order for unsaturated AII-Atom lipid chains
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3
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422
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July 18, 2026
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DNA and protein grouping for RMSD calculations
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0
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42
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July 17, 2026
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Issue with ligand preparation in CGENFF
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0
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43
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July 15, 2026
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Multiple gmx processes on GPU(s) ran too slowly
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10
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211
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July 13, 2026
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Simulation of whole yeast ribosome to study single residue substitution in core RP
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0
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26
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July 13, 2026
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RMSD for Protein-Ligand complex
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2
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991
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July 13, 2026
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Trajectory preprocessing in peptide self-assembly simulations
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0
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39
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July 12, 2026
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gmx_MMPBSA for big molecule
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1
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70
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July 10, 2026
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PBC correction for ionisable lipid–lipid bilayer system (GROMACS 2025.4)
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0
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47
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July 10, 2026
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GROMACS Courtesy
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0
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45
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July 10, 2026
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TIP4P/Ice .itp File
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0
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34
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July 9, 2026
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gmx_MMPBSA error in Steered Molecular dynamics simulation trajectory
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1
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59
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July 9, 2026
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G_mmpbsa for the gromacs 2025 versions
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1
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53
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July 9, 2026
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Atoms not completely removed by convert-tpr
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3
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80
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July 8, 2026
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PBC wrapping for Protein-Ligand-Surface system
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0
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29
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July 7, 2026
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Use of refcoordscaling in CHARMM and MARTINI
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0
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27
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July 7, 2026
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Workstation options
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2
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133
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July 7, 2026
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Can CGenFF-generated partial charges differ significantly from QM-derived CHELPG (ESP) charges?
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2
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102
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July 5, 2026
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RMSD analysis of the Protein-Ligand simulation
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0
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50
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July 5, 2026
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How many nanoseconds do I need to capture potential unbinding events for protein-protein interaction
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1
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87
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July 4, 2026
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How to deal with Zn ion in Zinc finger protein
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3
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108
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July 3, 2026
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GROMACS 2026.2 duplicate type-9 dihedral errors with CHARMM36-feb2026 and CGenFF 5.0
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1
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57
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July 3, 2026
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