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Absolute FEP result too high
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2
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1
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January 29, 2026
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Struggling to replicate free energy calculations in pmx tutorial using FEP
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0
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14
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January 26, 2026
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Free energy verification by thermodynamic integration in liquid solutions
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0
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13
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January 22, 2026
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gmx_MMPBSA: a new tool aiming to perform end-state free energy calculations with GROMACS files
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2
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2081
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January 14, 2026
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Alchemical Free Energy calculation (dH/d\lambda) of a tabulated potential
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2
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82
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December 18, 2025
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Awh friction tensor and friction metric relation with two reaction coordinates
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5
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69
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December 12, 2025
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Free-energy on virtual sites only (or vice versa)
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2
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59
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October 29, 2025
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2019 Gromacs boresch restraints not working
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6
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92
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September 24, 2025
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Free energy landscape diagram
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0
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33
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August 19, 2025
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About energy in gromacs
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0
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35
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June 27, 2025
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g_mmpbsa update for latest GROMACS
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0
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140
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June 4, 2025
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System has non-zero total charge: -1.000000
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1
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37
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May 19, 2025
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Segmentation fault or cuda error #700 during eABF/WTM-eABF calculations
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0
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14
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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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358
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April 10, 2025
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Protein-DNA Binding Affinity
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0
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51
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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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78
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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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3145
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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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81
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March 3, 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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200
|
February 4, 2025
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Expanded ensemble: Performance impact of perturbing more atoms
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4
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95
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January 23, 2025
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Analysis of AWH simulations
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2
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174
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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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48
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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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181
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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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121
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October 15, 2024
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Restraints free energy
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1
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155
|
September 21, 2024
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Free energy annihilation chromophore in scaffold
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6
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103
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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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44
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September 18, 2024
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Mutating residue, free energy
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3
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201
|
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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63
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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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87
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September 1, 2024
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