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Fatal error: number of coordinates in coordinate file (solv.gro, 186458) does not match
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3
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164
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May 5, 2024
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How to solve :2 particles communicated to PME rank 1 are more than 2/3 times the cut-off out?
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27
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1844
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May 5, 2024
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Incorrect relative solvation free energy values using single topology alchemical transformation
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8
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361
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May 5, 2024
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Desalination simulation
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2
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600
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May 4, 2024
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Rigid piston applied graphene sheet
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1
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384
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May 4, 2024
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System topology
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0
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106
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May 4, 2024
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CUDA Assertion failed
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3
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683
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May 4, 2024
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CUDA error in 10ns run
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3
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216
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May 4, 2024
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Gmx select issue
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1
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123
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May 3, 2024
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What does the compressibility parameter do?
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2
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538
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May 3, 2024
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generating psf file for standard atoms: functionalized gold (AuNP) nanoparticle
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2
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95
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May 3, 2024
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There is no file of em.gro after energy minimization
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8
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205
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May 3, 2024
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Query regarding trajectory conversion from netcdf to xtc
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2
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273
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May 3, 2024
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Zombie simulations
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1
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97
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May 2, 2024
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REST2 simulations with PLUMED and CHARMM36m
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1
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854
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May 2, 2024
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How to change the 2D molecular structure into 3D?
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2
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133
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May 2, 2024
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Problem in frame-*_run-umbrella.sh
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9
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115
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May 1, 2024
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Making pdb in charmm formate
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0
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73
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April 30, 2024
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Discrepancy in Heat Flux Calculation Using Dual-Thermostat Approach for Thermal Conductivity
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0
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129
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April 30, 2024
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Bond parameters
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6
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342
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April 30, 2024
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Manual Error Regarding Rhombic Dodecahedral Cell?
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1
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109
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April 30, 2024
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Need Assistance with Extending MD Simulation from Specific Timepoint
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2
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99
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April 30, 2024
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Program: gmx pdb2gmx, version 2021.4-Ubuntu-2021.4-2 Source file: src/gromacs/gmxpreprocess/resa
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4
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209
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April 30, 2024
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Simulation result is not correlated with experiemental
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3
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120
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April 29, 2024
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PBC = xy with pressure coupling gives erroneous results
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3
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218
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April 29, 2024
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Rerunning a simulation changes the energy components
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5
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1308
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April 29, 2024
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Pulling two CG lipid vesicles toward each other
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2
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83
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April 29, 2024
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How to prepare an infinite DNA system?
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1
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261
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November 15, 2021
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Protein-ligand simulation
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27
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4221
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August 17, 2022
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Finding the Center of Mass coordinate for a lipid molecule
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8
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1144
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April 28, 2024
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