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Problem with energy exclusion groups using gmx mdrun -membed
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2
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31
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April 20, 2021
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Optimizing the MD run
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1
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31
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April 15, 2021
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Domain Decomposition issue upgrading from v2016.2 to v2021.1
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2
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32
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April 15, 2021
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Rtp file and gro file
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2
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48
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April 14, 2021
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Is it possible in GROMACS to save checkpoint file every specific step?
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1
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28
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April 14, 2021
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Gromacs MD
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4
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55
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April 13, 2021
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Not able to see any acceleration when using two nodes
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0
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33
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April 13, 2021
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Speed Comparision against Maestro
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11
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160
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April 12, 2021
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Reducing EDR file output
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4
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27
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April 12, 2021
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Performance degradation on 2021.1 with RTX 3070
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1
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69
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April 9, 2021
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How to solve inconsistent shifts over periodic boundaries in protein-dna run in minimization step?
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8
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56
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April 6, 2021
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Error after adding hydrogen to carbon nanotube
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1
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36
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April 6, 2021
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Problem in the mdrun step for the system containing two parallel silica plates
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1
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23
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April 6, 2021
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Does the calculation of PMF depend on the path of the reaction coordinate?
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1
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45
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April 1, 2021
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Getting good gromacs simulations performance in HPC -reg
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1
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41
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April 1, 2021
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Parallelization over several GPU nodes
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2
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52
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March 30, 2021
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Single ion virtual sites using [ virtual_sites1 ] in Gromacs 2021
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4
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31
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March 30, 2021
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Energy issues when restarting simulation from checkpoint
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1
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23
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March 30, 2021
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PME tuning/rcoulomb scaling
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2
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52
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March 29, 2021
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What is "0.71!" mean in the verbose output when performing production mdrun?
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4
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74
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March 28, 2021
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Optimization for many short trajectories
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2
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31
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March 26, 2021
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Can you help check RMSDs trends of 100 ns production mdrun?
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2
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41
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March 25, 2021
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Gmx mdrun using RDTSCP=ON
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4
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54
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March 25, 2021
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periodic boundaries in a molecule type
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1
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20
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March 25, 2021
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Multidir and continuing simulations using cpt file
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3
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71
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March 22, 2021
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Compilation with NVHPC
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0
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29
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March 18, 2021
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Can I change the 0.99 to e.g. 0.95 for -maxh?
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6
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36
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March 10, 2021
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Reading tpx file version 119 with version 103 program
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2
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999
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August 25, 2020
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