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Vacuum Simulations in GROMACS 2020+
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3
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42
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September 27, 2023
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Pulling MD - pullforce has multiplie peaks
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0
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19
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September 25, 2023
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Mdp guidelines
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1
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29
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September 21, 2023
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Box distortion in simulation of an ion channel with electric field
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13
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562
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September 20, 2023
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Anisotropic pressure setting for curvature membrane
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0
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28
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September 20, 2023
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Do I have to rerun the .xtc file obtained after using GPU acceleration?
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5
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48
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September 17, 2023
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Ozone molecular chemical bond breaking
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1
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29
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September 16, 2023
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There is an error in input file（S）
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3
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77
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September 12, 2023
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Segmentation fault - core dumped
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8
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270
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September 11, 2023
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Bad RMSD values from protein-ligand complex
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0
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49
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September 6, 2023
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Flat-bottomed position restraints
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0
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38
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September 6, 2023
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Issue with modified residues and compressed-x-grps
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0
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27
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September 6, 2023
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Restraint atoms close to other atoms
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0
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42
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September 4, 2023
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Group Water_and_ions referenced in the .mdp file was not found
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11
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1350
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September 3, 2023
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COMM-removal for one group only
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2
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50
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August 25, 2023
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Should all bonds be constrained in lipid bilayer simulations with CHARMM36?
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1
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47
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August 23, 2023
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Relaxing a harmonic restraint using restraint-lambda
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0
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81
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August 22, 2023
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PMF of a small molecule across a slab that has vapor-liquid interface
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1
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70
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August 21, 2023
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Preparing input files using CHARM GUI
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0
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64
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August 18, 2023
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Using AWH for bilayer permeability
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7
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148
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August 16, 2023
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Stress strain profile
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8
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73
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August 16, 2023
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How to perform MD simulation on boron nitride nanosheet on GROMACS using charmm force field
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1
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90
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August 15, 2023
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Using Charmm nanomaterials,gro atom names do not match itp files after a run
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0
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59
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August 9, 2023
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Error assembling .tpr file from .mdp file for energy minimization (solved)
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3
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96
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August 9, 2023
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Flat-bottom potential renders an unstable system
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0
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58
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August 3, 2023
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HELP: Temperature MD error in High Performance Computer (HPC)
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0
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35
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August 2, 2023
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CF(Constant force)-SMD(Steered Molecular Dynamics)
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3
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97
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August 1, 2023
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COM motion removal group for a ligand in membrane-protein water
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1
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55
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July 31, 2023
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Position restraints in mdp file
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1
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70
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July 27, 2023
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Scaling position restraints with restraint-lambdas
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9
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516
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July 25, 2023
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