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How do solvation free energy calculation work?
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2
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13
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March 22, 2023
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Running AWH with polymer end to end distance as the reaction coordinate
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1
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29
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March 20, 2023
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Simulations with free energy calculations on GPU is several time slower than normal simulations
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4
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302
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January 2, 2023
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Error triggered by the use of couple-intramol=no
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1
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128
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December 9, 2022
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TI - Free Energy - couple-intramol=no
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14
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338
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December 8, 2022
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Free energy perturbation for part of a molecule
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2
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103
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November 17, 2022
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Issue with lambda = 1 during free energy calculations
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5
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122
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October 25, 2022
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Atoms collapse while free energy simulation
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0
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61
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October 24, 2022
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System blowing up in decoupled ligand (in protein complex) simulation for ABFE calculations
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9
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226
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October 11, 2022
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Free energy calc gives "WARNING: Some of these results violate the Second Law of Thermodynamics"
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5
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496
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September 6, 2022
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Standard error on AWH free energy estimate?
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6
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178
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June 7, 2022
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Non equilibrium alchemical transformations - Creation - couple-intramol=no
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3
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1041
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March 14, 2022
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Cannot perform free energy calculations due to the solvent (not the solute) possessing CBT bonds?
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1
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194
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March 8, 2022
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Free energy landscape calculation using gmx sham module
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1
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848
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February 10, 2022
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Recalculate potential energy according to a different topology
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3
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133
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February 2, 2022
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Using FEP in implicit solvent
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1
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254
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January 26, 2022
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Scaling position restraints with restraint-lambdas
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5
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291
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January 17, 2022
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How to Calculate the linear interaction energy
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16
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883
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January 7, 2022
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Free energy calculation at lambda=1 vs regular MD give different RDFs
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3
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219
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December 11, 2021
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Test FEP output file
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1
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184
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December 9, 2021
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Calculate the solvation free energy
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1
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244
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November 17, 2021
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Fast pulling ligand method for free energy
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1
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157
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November 9, 2021
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Fast pulling ligand
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1
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119
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November 9, 2021
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AWH FEP mdp options
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5
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745
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September 3, 2021
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Segmentation fault on NVT, free energy calculation
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4
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526
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August 19, 2021
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gmx_MMPBSA: a new tool aiming to perform end-state free energy calculations with GROMACS files
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0
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998
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June 10, 2021
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Negative information entropy in free energy calculations
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0
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231
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June 4, 2021
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Free energy perturbation - mdp parameters
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2
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727
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May 2, 2021
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Dt in free energy perturbation calculations
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2
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454
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April 1, 2021
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