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MDrun: Simulation speed jumping a factor of 10 with a gpu executable
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6
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116
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August 24, 2026
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Removal of Tabulated Potentials from GROMACS 2020
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2
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685
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August 24, 2026
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Query on electrostatic treatment for slab/interface systems (2D periodicity)
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1
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62
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August 24, 2026
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Loss of performance in v. 2021
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27
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1990
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August 24, 2026
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CUDA illegal memory access during NPT equilibration
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9
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167
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August 21, 2026
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Running gmx_mmpbsa for protein receptor - homodimer protein complex
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0
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62
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August 18, 2026
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How to use machine learning potential trained by deepmd-kit in Gromacs?
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1
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111
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August 17, 2026
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Segmentation fault during slow SMD pulling through a constricted pore
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7
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110
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August 12, 2026
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PBC-related jumps in protein–protein contact analysis of a Martini CG simulation
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0
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44
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August 12, 2026
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Topology and force-field parameters for Rhodamine B in water
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0
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63
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August 10, 2026
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Use of the CRYST1 values in the DSSP calculation
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8
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156
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August 10, 2026
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Terminates abruptly /crashes
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1
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59
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August 10, 2026
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C-rescale barostat and simulated annealing
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4
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125
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August 6, 2026
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Issue generating PFBS anion parameters with LigParGen
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2
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121
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August 5, 2026
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Z‑dimension of the box decreases
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3
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96
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August 5, 2026
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HEAVY_H masses in the CHARMM36m GROMACS force field
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9
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205
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August 5, 2026
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Constructing core shell nanoparticle
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0
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47
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August 4, 2026
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Extend option in gmx convert-tpr
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12
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6173
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August 3, 2026
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RTX 5070 Not Utilized
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3
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768
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August 1, 2026
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Correct protocol for generating independent replicas of a membrane-protein simulation.
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3
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127
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July 30, 2026
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Advice on CGenFF penalty scores for a large, DFT-optimised molecule
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4
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147
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July 29, 2026
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Preprocessing error with CGenFF 5.0 topology: unsupported multiple CHARMM type-9 dihedral parameters
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0
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31
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July 29, 2026
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How create Charmm36 topology parameters for glycans
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2
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80
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July 28, 2026
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Parametrization of pyroglutamate
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2
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80
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July 28, 2026
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AWH convergence for a charged ligand permeating a bilayer
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5
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122
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July 28, 2026
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Trans to cis confirmation at NVT step
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0
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33
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July 28, 2026
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Regressiontests/complex tests fail with intelmpi GHROMACS build
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1
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59
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July 27, 2026
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How to simulate EDLC (Electrochemical Double Layer)?
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1
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175
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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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620
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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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121
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July 24, 2026
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