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Huge conserved energy drifts CG simulation
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3
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265
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March 11, 2026
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Flat-bottom restraints on specific atoms
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3
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20
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March 10, 2026
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[umbrella sampling] Can I use "pull_coord1_geometry = direction" for complexes with cyclodextrins?
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1
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16
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March 9, 2026
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Pdb2gmx says a H is missing from the rtp entry but is not present in pdb
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0
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16
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March 9, 2026
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Problem regarding npt of coarse grained model of Bedaquilline
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0
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5
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March 9, 2026
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Velocity generation for each window in umbrella sampling simulations
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2
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22
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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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33
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March 7, 2026
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Restart MD run from a particular time moment in *.xtc file?
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5
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46
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March 6, 2026
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ERROR 1 rvdw-switch must be < rvdw INQUIRY?
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4
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31
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March 5, 2026
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Diffusion coefficient of molecules
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2
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41
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March 5, 2026
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Which kations you use to neutralize your system in GROMACS (Na+ or K+)?
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3
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315
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March 5, 2026
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User-defined potential for position restraints
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5
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671
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March 4, 2026
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How to fix this?
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3
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29
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March 4, 2026
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[ angle_restraints_z ]
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0
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10
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March 3, 2026
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Multiple Peptide-Lipid Bilayer Simulations
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1
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305
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March 3, 2026
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How to visualize the histogram created by WHAM tool
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3
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580
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March 3, 2026
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Necessary files to be kept for WHAM analysis?
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3
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26
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March 3, 2026
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Changing the group name in gmx make_ndx
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1
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31
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March 3, 2026
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How to plot viscosity in xmgrace by gmx tcaf
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2
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15
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March 3, 2026
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PLUMED SEGMENTATION FAULT (core dumped)
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1
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38
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March 2, 2026
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Berger Lipid Parameters and Membrane Simulations
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10
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1721
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March 2, 2026
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How can I remove a specific interaction?
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3
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32
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March 2, 2026
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Amber19SB and Amber14SB in old versions of Gromacs
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13
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235
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February 27, 2026
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How to calculate fluctuation dissipation constant (h)
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0
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16
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February 26, 2026
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Advice on Monitoring Passive Membrane Permeation via Unbiased MD
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2
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56
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February 25, 2026
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Ion Channel PMF calculation analysis
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0
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13
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February 24, 2026
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Gromacs-CP2k energy minimization
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0
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28
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February 24, 2026
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Define ATP+mg in Amber forcefield
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0
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30
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February 23, 2026
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Tabulated non-bonded potentials
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12
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1140
|
February 23, 2026
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Alchemical Free Energy calculation (dH/d\lambda) of a tabulated potential
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5
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128
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February 23, 2026
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