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Error in MD simulation
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0
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266
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December 14, 2023
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How to set awh1-dim1-diffusion and awh1-error-init properly
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4
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212
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December 12, 2023
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Lincs warnings in NVT equilibration runs for alchemical calculations
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0
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242
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December 9, 2023
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Inculding a replusion force between selected atoms for sMD
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1
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129
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December 5, 2023
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Regarding the topology is not created in the ATB server. how to overcome this issue?
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0
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133
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December 1, 2023
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Fatal error: No GPU is detected. please need help
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5
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271
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November 27, 2023
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Is it important to repeat analysis
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1
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115
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November 22, 2023
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Oscillations in volume related to the barostat
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3
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457
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November 21, 2023
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Implicit solvent in gromacs?
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0
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137
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November 21, 2023
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Changes in input parameter files
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2
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143
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November 20, 2023
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Error met in free energy calculation
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6
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447
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November 20, 2023
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How to solve the GROMACS error "One or more water molecules can not be settled" during SMD?
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1
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351
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November 20, 2023
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Constrained force method
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0
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138
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November 16, 2023
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Including Time Information in GROMACS *.gro Files
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1
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124
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November 7, 2023
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Restrains positions issue of metal ions in protein active site
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3
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308
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November 6, 2023
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Parameters from old trajectory using cpt file
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0
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106
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November 6, 2023
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An error with The total potential energy is -nan
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2
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554
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November 2, 2023
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Lipid phosphates moving to membrane hydrophobic core while tails turn to water
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0
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172
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October 31, 2023
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Ozone molecular chemical bond breaking
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27
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380
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October 30, 2023
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LINCS WARNING (but with atom duplication)
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2
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200
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October 27, 2023
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H-bond occupancies calculation with time
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0
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140
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October 20, 2023
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Pulling MD - pullforce has multiplie peaks
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8
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292
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October 19, 2023
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How to set annealing and Velocity generation parameter in NPT.mdp?（No initial velocity from NVT)
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0
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284
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October 15, 2023
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To Freeze Graphene sheet
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0
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230
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October 14, 2023
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Question regarding umbrella sampling using COM pulling settings in mdp
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0
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168
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October 11, 2023
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Implementation of langevin thermostat
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6
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987
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October 8, 2023
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Folding simulation output shows rotation and unfolding
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0
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236
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October 6, 2023
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Verlet-buffer-tolerance
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1
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370
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October 4, 2023
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PME mesh load
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4
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564
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October 3, 2023
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How to add Position restrain in .mdp file
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0
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182
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October 3, 2023
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