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Difference between x2top and LigParGen ff generation (dodecane)
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1
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21
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April 26, 2024
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Topology versus initial configuration
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2
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19
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April 25, 2024
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Incorrect relative solvation free energy values using single topology alchemical transformation
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0
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38
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April 11, 2024
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Extrapolating LJ14 and Coul 14 entries from LJ (SR) and Coul (SR) when [ pairs_nb ] is used
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0
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60
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March 15, 2024
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Topology files with packmol
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4
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89
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March 6, 2024
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Ligand Topoly for GROMOS 96
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0
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53
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March 6, 2024
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Why do we call topology files 'topology'?
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2
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107
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February 28, 2024
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MD of ionic supramolecular complex
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1
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69
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February 20, 2024
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Fatal error: number of coordinates in coordinate file does not match topology file
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2
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325
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February 3, 2024
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Error in user input: Required option was not provided, and the default file 'topol' does not exist
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3
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105
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February 1, 2024
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Small rigid molecules with constraints
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4
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208
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December 10, 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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130
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December 1, 2023
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Help with Multiplicity in Improper Dihedrals
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2
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236
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November 15, 2023
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Error in NPT
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6
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187
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November 9, 2023
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Helix unfolding despite position restraints
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0
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142
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November 7, 2023
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How to expand a manually-made topology file to account for multiple molecules?
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1
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164
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October 26, 2023
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Alchemical FEP and NBFIX
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3
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212
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October 16, 2023
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An error occurred after repairing amino acids using NIH's software "Chimera"
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1
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151
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October 8, 2023
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Incorrect atom types assignment in topology using x2top
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0
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180
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August 31, 2023
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Function type in [ bonds ] directive
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2
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226
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August 2, 2023
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