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How to use the forum
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1
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3704
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October 28, 2020
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About the User discussions category
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0
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2007
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April 24, 2020
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Does gmx energy command "Total Energy" include bias potential when I use the pull code?
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0
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2
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March 28, 2025
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Update groups can not be used for this system because atoms that are (in)directly constrained togeth
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4
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679
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March 28, 2025
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Strange numbers on hbnum.xvg - Hbond Analysis
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1
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7
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March 28, 2025
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Interpreting energies and distances
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5
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24
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March 28, 2025
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Apply constraints to desire molecules
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3
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14
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March 28, 2025
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How does "-[no]correct (no)" flag works in gmx potential tool?
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10
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79
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March 28, 2025
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Regarding comm_grps in mdp files for Membrane protein simulation
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4
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30
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March 28, 2025
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Replacing old mdp entry 'verlet-buffer-drift' by 'verlet-buffer-tolerance' Replacing old mdp entry '
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1
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7
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March 28, 2025
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How not to use defaults
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1
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6
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March 28, 2025
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CT2 amidation on C-terminus not updating on topology file - Charmm36-jul2022.ff
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0
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4
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March 27, 2025
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The inconsistent shifts in the RMSD graphs
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1
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7
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March 27, 2025
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Gmx velacc nonsense?
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4
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18
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March 27, 2025
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Initial energy at Umbrella Sampling
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2
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9
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March 26, 2025
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How do I insert the drug at a certain distance from the membrane by using GROMACS?
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9
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302
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March 26, 2025
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Umbrella sampling of drug over whole membrane
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6
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566
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March 26, 2025
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Flat bottom potential at hydrophobic-water interface
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1
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5
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March 26, 2025
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Periodic boundary for Flat-bottomed position restraints
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3
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12
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March 26, 2025
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MSD curve has a large non-linear part
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5
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28
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March 26, 2025
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Two simulations on a node don't fully utilize independent GPUs
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2
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9
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March 26, 2025
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How to use gmx polystat for MSID
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3
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11
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March 26, 2025
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Segmentation fault with REMD+GPU--potential bug?
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1
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7
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March 26, 2025
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Novice to simulate antibody-drug-conjugate -- unnatural residues
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1
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15
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March 26, 2025
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How Often Do You Switch GROMACS Versions in Active Projects?
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1
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5
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March 26, 2025
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Protein-Ligand Binding Energy Calculation
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0
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14
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March 26, 2025
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GPU is not detected
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5
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29
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March 25, 2025
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Improve the performance in gpu
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1
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18
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March 25, 2025
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GAFF or Amber99sb-ildn for simulating small molecule binding with protein containing metal ions
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0
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17
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March 25, 2025
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Fatal error: Failed to lock: annealing.log. Already running simulation?
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2
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11
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March 25, 2025
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