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Unwrapping trajectory for MSD calculation
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3
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330
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January 24, 2023
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Syntax error - File UNL.itp, line 6 Last line read: '[ atomtypes ]' Invalid order for directive atom
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1
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19
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January 24, 2023
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How can I keep Cu fixed in protein during the MD simulation?
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7
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279
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January 24, 2023
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Only triclinic boxes with the first vector parallel to the x-axis and the second vector in the xy-pl
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3
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1243
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January 24, 2023
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Using parent ligand for non-standard residues
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2
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16
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January 23, 2023
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MD simulation for Protein-Ligand problems in dump
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2
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44
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January 23, 2023
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How can I get a topology file with full parameters expanded?
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1
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36
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January 23, 2023
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Core/shell
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0
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17
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January 22, 2023
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The advantage of making a mixed membrane simulation
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1
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23
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January 21, 2023
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Regarding Type of Hydrogen bond lifetime autocorrelation function
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0
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16
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January 21, 2023
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Why does the [ RA5 ] of rna.rtp not contain any Phosphorus atoms?
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2
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14
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January 21, 2023
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Wrapped/unwrapped coordinates
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0
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20
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January 21, 2023
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Cuda error gromacs with plumed
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4
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58
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January 20, 2023
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No GPU is detected despite "gmx --version" detecting the GPU
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2
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24
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January 20, 2023
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Trjconv mismatch in the contents of your -f, -s and/or -n files, but using the same index
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1
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15
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January 20, 2023
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Gmx sham / xpm2ps: how to customize PCA charts?
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1
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22
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January 20, 2023
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Solvation Free Energy of NaCl
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0
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17
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January 20, 2023
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Which external GPU is best for GROMACS on iMac?
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0
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11
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January 20, 2023
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1GPU vs 4 GPU per single node; performance
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7
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668
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January 20, 2023
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Make custom specific trajectories
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5
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91
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January 20, 2023
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PC and gromacs requirements for REMD
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4
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38
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January 20, 2023
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Problem encountered when running the Umbrella sampling tutorial by Justin
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4
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53
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January 19, 2023
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gRINN Energy Scoring - Long Processing Time
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0
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12
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January 19, 2023
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How to fix center of mass
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0
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17
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January 19, 2023
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Writing energies in a separate readable file (other than <.edr> file and log file)
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0
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15
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January 19, 2023
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Confusion with setting ntasks and ntasks per node for MD
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2
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29
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January 19, 2023
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Gromacs version 2021/1 installed on CentOS 07 versus Rocky Linux 9
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3
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22
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January 19, 2023
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NVT grompp warning about constraints
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0
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13
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January 18, 2023
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Trouble preforming MD with S-Glutathionylation
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0
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19
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January 18, 2023
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Problems with positional restraints
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0
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15
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January 17, 2023
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