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Which GPU is best suited for GROMACS?
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10
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6197
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December 20, 2023
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Topology file error
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2
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111
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May 28, 2024
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Quarterly planning meeting Wed 29 May
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1
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94
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May 28, 2024
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CG martini -RMSD error
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2
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57
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May 28, 2024
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AVX2_256 Doesn't Build?
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2
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137
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May 28, 2024
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Production run mdp file
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6
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831
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May 28, 2024
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Problem of misplaced atom in linked sugar
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2
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118
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May 28, 2024
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Distance restraints for multiple copies of same peptide
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1
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108
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May 28, 2024
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Simulating protein-ligand-cofactor (Invalid order for directive atomtypes)
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2
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115
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May 28, 2024
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How to set md arguments for nvidia GPUs and AMD CPU
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1
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87
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May 28, 2024
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Gromacs2023.4 installation error with cp2k2023.2
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3
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227
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May 28, 2024
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Is it normal that I set 1000 frames but the .xtc is 348 frames?
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1
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84
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May 28, 2024
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Failed to detect a default CUDA architecture
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0
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791
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May 28, 2024
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Calculation of Linear Interaction Energy (gmx lie)
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0
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137
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May 27, 2024
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Getting different results using different force field (OPLS and CHARMM)
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4
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313
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May 25, 2024
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Center of mass motion issue
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1
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202
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May 25, 2024
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Weird density for CO2+water using NPT
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5
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481
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May 25, 2024
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What do the counts represent in the histogram of umbrella sampling
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7
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288
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May 25, 2024
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Cannot compile tpr file for CP2K QM/MM simulation with constraints = h-bonds
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2
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308
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May 24, 2024
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NBLIB usage
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17
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787
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May 24, 2024
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Identify solvent-exposed salt bridges
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0
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84
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May 24, 2024
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How does hydrogen mass repartitioning with an increased time step of 4 fs affect other mdp options?
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9
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715
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May 23, 2024
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Gmx rdf -bin
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8
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130
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May 24, 2024
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Is there an easy way to find all clashing atoms in a .gro file from energy minimization?
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4
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274
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May 23, 2024
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Continue a simulation on different versions of gromacs
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2
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152
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May 23, 2024
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Setting pH in gromacs
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1
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141
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May 23, 2024
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Simulating the Post Translational modifications in CHARMM forcefield
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2
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140
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May 23, 2024
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Getting only 3 columns in xvg file error while using gmx bar
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9
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188
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May 23, 2024
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Langevin dynamics of protein in vacuum
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2
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233
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May 22, 2024
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Increase density of lipids per area by applying pressure
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8
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98
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May 22, 2024
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