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Coulomb (SR) calculation in PME
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5
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14
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March 12, 2026
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Steered Molecular dynamics of a ligand moving towards bilayer membrane
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0
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12
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March 7, 2026
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Hydrogen mass repartitioning + multiple time step
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2
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23
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March 7, 2026
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ERROR 1 rvdw-switch must be < rvdw INQUIRY?
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4
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18
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March 5, 2026
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Steered MD Simulation error
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19
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111
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February 19, 2026
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Discrete "Coulp.-recip" values for different conformations of the same system
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10
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43
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February 18, 2026
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Equilibration not work
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0
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21
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February 17, 2026
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SMD simulation - protein pulling and resulting rotation
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2
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38
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February 10, 2026
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Questions regarding AWH and comparison to MBAR
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3
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48
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February 10, 2026
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[Errors] Problems during Umbrella Sampling
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1
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28
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February 4, 2026
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Your Review on AMBER19sb MD in GROMACS2026
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1
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71
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February 4, 2026
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The contradiction between the mdp settings and the real pull rate
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13
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41
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February 4, 2026
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Simulated annealing of protein-DNA complex
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0
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32
|
February 3, 2026
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Free energy verification by thermodynamic integration in liquid solutions
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0
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19
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January 22, 2026
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Tabulated nonbonded potentials in GROMACS 2026
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1
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25
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January 21, 2026
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Comparing Simulations with Different Thermo/Barostats
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2
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48
|
January 21, 2026
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Water box elongation
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1
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25
|
January 21, 2026
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Conducting MD simulation on a zinc metalloprotein with 4 zinc ions
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0
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33
|
January 7, 2026
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Steered MD Simulation using Gromacs
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2
|
47
|
January 7, 2026
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High pressure in x and y axis in a buble in a nano channel
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2
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28
|
January 5, 2026
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Steered molecular dynamics - umbrella samling
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1
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64
|
December 8, 2025
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electric filed with position restraint
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0
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31
|
December 3, 2025
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Free energy peturbation mdp file settings for solvation free energy calculation
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3
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68
|
December 3, 2025
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Simulating a Reverse Transcriptase complex with RNA, DNA
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1
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37
|
December 1, 2025
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Box explodes using NPT.mdp
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2
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79
|
November 26, 2025
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Query regarding making all .mdp files for ionization, equllibration, energy minimization
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2
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43
|
November 25, 2025
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Position restraints causing mdrun to stall on step 0
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3
|
67
|
November 17, 2025
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How does hydrogen mass repartitioning with an increased time step of 4 fs affect other mdp options?
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16
|
1255
|
November 6, 2025
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Free-energy on virtual sites only (or vice versa)
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2
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61
|
October 29, 2025
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Constraint in stochastic dynamics
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3
|
67
|
October 29, 2025
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