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An error (possible bug) in the equation for updating velocity for stochastic dynamics
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0
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8
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July 23, 2021
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Tabulated potentials+MPI
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0
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6
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July 22, 2021
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Checkpoint files of different replicas correspond to different timesteps
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0
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7
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July 22, 2021
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Distance calculation between four different protein residues and the ligand molecule as a function o
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7
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48
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July 20, 2021
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MD simulations
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1
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19
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July 20, 2021
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Performance on Fujitsu A64FX
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3
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65
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July 19, 2021
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Non-Prebound Protein and Membrane Bonding simulation
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1
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11
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July 16, 2021
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Simulated annealing production run. How can one plot comparative RMSD plot?
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0
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12
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July 13, 2021
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Does freeze-grps speed up MD?
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1
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38
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July 11, 2021
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LINCS WARNING followed by termination of NVT JOB
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2
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14
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July 9, 2021
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Zero interaction energy from mdrun -rerun in GMX 2020 vs non zero energies in GMX 2018
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2
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46
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June 22, 2021
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Run gmx_mpi with Updated LJ Parameters and Partial Charges
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1
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10
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July 7, 2021
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Error while installing Gromacs in Ubuntu 20.04 | Error in sudo make check
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0
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18
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July 6, 2021
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Clarification cores vs logical cores
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2
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46
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July 5, 2021
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How to simulate two ligands? My setup doesnt include any polypeptide
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2
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37
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July 2, 2021
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How to solve inconsistent shifts over periodic boundaries in protein-dna run in minimization step?
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9
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74
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June 29, 2021
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Continuing simulation with cpt file after a crash
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2
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45
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June 26, 2021
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Can i drop a single frame and continue?
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2
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28
|
June 25, 2021
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Problem about 'gmx distance'
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5
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61
|
June 25, 2021
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Segementation error while running em
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3
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31
|
June 24, 2021
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Error in starting a new simulation starting from configuration obtained with cluster
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3
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33
|
June 22, 2021
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'Turning off' interactions
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1
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34
|
June 16, 2021
|
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How to predict low temperature structure of ionic liquids using MD simulation?
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9
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70
|
June 16, 2021
|
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How do I add nitrate anion for simulation with AOT reverse micelle?
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0
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31
|
June 13, 2021
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Restarting simulation without the checkpoint file ( *.trr doesn't contain coordinates)
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1
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29
|
June 11, 2021
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Md-vv not working with parrinello-Rahman barostat when using pulling options
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9
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76
|
June 10, 2021
|
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System getting heated with integrator=sd
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0
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34
|
June 9, 2021
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Umbrella Sampling for Surface Adsorption
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0
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44
|
June 7, 2021
|
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Efficient parallelization schme
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5
|
85
|
June 7, 2021
|
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Memory access fault when running mdrun with the AMD GPU
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2
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39
|
June 7, 2021
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