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What are your thoughts on my MD step at preprocessing?
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1
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42
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April 16, 2024
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ERROR 1 [file ligand.itp, line 280]: Duplicate atom index (30) in dih
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1
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33
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April 16, 2024
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Lone pairs in ligand
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0
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32
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April 16, 2024
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Fatal error: There are perturbed non-bonded pair interactions beyond the pair-list cutoff
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3
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62
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April 16, 2024
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About the water molecules
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14
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98
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April 15, 2024
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Gromacs freezes during REMD simulation
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0
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42
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April 14, 2024
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Antimcrobial peptide penetrate membrane tutorial
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3
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52
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April 14, 2024
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I cant remember mdrun command , any solution for that?
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1
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51
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April 14, 2024
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How to build 2Fe-2S cluster model for simulation?
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5
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326
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April 14, 2024
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Error in Energy minimization
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13
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159
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April 13, 2024
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PBC consideration during mindist calculation
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8
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88
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April 12, 2024
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SHAKE agorithm and topology
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0
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42
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April 12, 2024
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DNA-DNA hybridization simulating
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3
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118
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April 12, 2024
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RMSD graph plot using python
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2
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60
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April 12, 2024
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Appending after inital break
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3
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46
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April 12, 2024
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How to rectify the error
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0
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41
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April 12, 2024
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Feasibility of custom implementation for SimulatorFunctionType do_md?
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0
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37
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April 12, 2024
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CHARMM36 forcefield.itp vs local installation
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2
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77
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April 12, 2024
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Questions about position restraint principle in the gromacs
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4
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82
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April 11, 2024
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Vacuum Simulations in GROMACS 2020+
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4
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304
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April 11, 2024
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Acetone Solvent Box Simulation
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12
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116
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April 11, 2024
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Can I print half time step velocities of a run with leap-frog algorithm?
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5
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61
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April 11, 2024
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Why is coulomb SR energy different sign using different forcefields?
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13
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165
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April 11, 2024
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Metadynamics simulation unable to be restarted from checkpoint, despite mdrun maxh flag used
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1
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151
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April 11, 2024
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Gmx grompp crashes with a very simple system
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7
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214
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April 11, 2024
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How to use polarizable water in Martini3?
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2
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58
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April 11, 2024
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Lincs warning during Npt equillibriation step
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1
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41
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April 11, 2024
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Unknown left-hand 'mass-repartitioning-factor' in parameter file
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2
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47
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April 11, 2024
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Is there any way to return the coarse-grained beads to atomsin the martini3 force field?
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0
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44
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April 11, 2024
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Error "mismatch in the contents" in Gromacs
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7
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119
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April 10, 2024
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