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Efficient Use of CPU and GPU Hybridization for Multiple GROMACS Jobs on a Single Machine
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1
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117
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January 18, 2024
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Steered MD settings
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2
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122
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January 16, 2024
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MD of a small metal complex for correlation times
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0
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83
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January 15, 2024
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Optimal Trajectory Saving for Accurate H-bond Lifetime Calculation
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0
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91
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January 14, 2024
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System crash on running minimzation on dimer solvated in water
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1
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77
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January 13, 2024
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How to model air in gromacs?
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1
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119
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January 10, 2024
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Does gromacs support rigid body simulation?
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1
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167
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January 9, 2024
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How to expand the box and randomly add water molecules?
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0
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106
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January 9, 2024
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How to set up a system containing an acid molecule on air -water interface?
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1
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320
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January 9, 2024
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Generating posre.itp for Silica Nanoparticle
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7
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136
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January 9, 2024
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Fatal error when running on HPC through slrum
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1
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157
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January 2, 2024
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Compressibility factor in non-aqueous solvents
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6
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200
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December 22, 2023
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RMSD curve of the protein of the lipid bilayer simulation
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0
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166
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December 21, 2023
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Solvation Energy calculation
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34
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699
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December 21, 2023
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Atomtype not found but it is defined in forcefield files
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6
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381
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December 19, 2023
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How to generate topology for Graphene molecule from .gro file using GROMACS program?
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0
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165
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December 18, 2023
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AWH very large free energy barriers
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13
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224
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December 18, 2023
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Mdp parameters for non-bonded interaction using the AMBER force field
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7
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2630
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December 16, 2023
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Roto-translational constraints in GROMACS
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0
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129
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December 15, 2023
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Grmacs_Drude
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14
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296
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December 15, 2023
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Error in MD simulation
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0
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238
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December 14, 2023
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Specifying time length of protein simulation
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1
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203
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December 14, 2023
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Command to run gromacs in parallel
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2
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140
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December 13, 2023
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如何对超声环境进行模拟
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1
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124
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December 13, 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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194
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December 12, 2023
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MD simulations with over 62 chains
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0
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120
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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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223
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December 9, 2023
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How to Model Black Lipid Membrane (BLM) Experiments using MD simulation
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0
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96
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December 8, 2023
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Performing MD in non-aqueous medium
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6
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178
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December 7, 2023
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Grommp fatal error
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1
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111
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December 6, 2023
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