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Standard error on AWH free energy estimate?
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6
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68
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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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539
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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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66
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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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410
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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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53
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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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95
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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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113
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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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289
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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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100
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December 11, 2021
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Test FEP output file
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1
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86
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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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71
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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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79
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November 9, 2021
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Fast pulling ligand
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1
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68
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November 9, 2021
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Simulations with free energy calculations on GPU is several time slower than normal simulations
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2
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108
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November 4, 2021
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Free energy calc gives "WARNING: Some of these results violate the Second Law of Thermodynamics"
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4
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211
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September 17, 2021
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AWH FEP mdp options
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5
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481
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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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210
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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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596
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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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144
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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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386
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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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224
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April 1, 2021
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