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Segmentation fault or cuda error #700 during eABF/WTM-eABF calculations
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0
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5
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May 17, 2025
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Cutoff-dependent deviations in free energy for force switching and potential shifting
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23
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195
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April 10, 2025
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Awh friction tensor and friction metric relation with two reaction coordinates
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3
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11
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April 9, 2025
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Protein-DNA Binding Affinity
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0
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18
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April 3, 2025
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Does gmx energy command "Total Energy" include bias potential when I use the pull code?
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1
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27
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April 1, 2025
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TI - Free Energy - couple-intramol=no
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36
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2700
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March 5, 2025
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Free energy of mutation - example on an amino acid
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1
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63
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March 3, 2025
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Alchemical Free Energy calculation (dH/d\lambda) of a tabulated potential
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0
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23
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February 25, 2025
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What is the proper way of doing Free energy calculations in gromacs?
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2
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111
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February 4, 2025
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Expanded ensemble: Performance impact of perturbing more atoms
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4
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31
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January 23, 2025
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Analysis of AWH simulations
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2
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106
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November 18, 2024
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Applying restraining for a ligand in a binding pocket in ABFE calculation
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1
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30
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October 18, 2024
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Free energy, annihilation: charged ligand
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7
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123
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October 17, 2024
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Is gmx bar reading dH/dl for masses?
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8
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76
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October 15, 2024
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Restraints free energy
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1
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94
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September 21, 2024
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Free energy annihilation chromophore in scaffold
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6
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38
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September 20, 2024
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MDP files for DNA free energy perturbation (equilibrium)
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0
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25
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September 18, 2024
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Mutating residue, free energy
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3
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114
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September 18, 2024
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Fatal error: Perturbed masses or constraints are not supported by rerun
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1
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40
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September 10, 2024
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Charged solute, thermodynamic integration, couple-intramol = yes
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0
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65
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September 1, 2024
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Gmx bar output - central limit theorem
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0
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45
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August 30, 2024
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Gmx bar output: interpretation of +/- error estimations
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0
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46
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August 30, 2024
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PMF of interaction between a positive ion and a negative ion
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0
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22
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August 27, 2024
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Pull code for a single window
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3
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23
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August 22, 2024
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Ligand binding free energy in a burried pocket
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8
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183
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August 21, 2024
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Gaussian quadrature in thermodynamic integration
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0
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39
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August 20, 2024
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Solvation free energy calculation
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2
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109
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August 13, 2024
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Free energy calculation with fixed relative position
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2
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63
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August 12, 2024
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How to decouple the Lennard-Jones (LJ) interaction between two particular atoms in a same molecule?
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0
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31
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July 11, 2024
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Problems in PMF curve of AquaporinZ after umbrella sampling
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18
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423
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July 1, 2024
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