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GROMACS Langevin integrator seems less stable than that of LAMMPS or HOOMD-BLUE
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4
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38
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March 25, 2026
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Simulations hang without crashing
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9
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58
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March 23, 2026
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How does "-[no]correct (no)" flag works in gmx potential tool?
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12
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304
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March 20, 2026
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Program: gmx grompp, version 2023.1 Source file: src/gromacs/gmxpreprocess/topio.cpp (line 577)
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0
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9
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March 20, 2026
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Step 9 Analysis GROMACS Tutorial Membrane Protein via CHARMM-GUI Coordinate Files Inquiry?
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12
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1025
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March 20, 2026
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PEG2000 collapsing into bilayer core in atomistic simulation (GROMOS 53A6)
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0
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20
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March 19, 2026
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SASA Calculation
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0
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17
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March 18, 2026
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CGenFF ligand: No default bond/angle/dihedral types error in GROMACS
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4
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34
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March 18, 2026
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Amber FF parameters for metal binding centres
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4
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1323
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March 17, 2026
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MSD calculation window
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0
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23
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March 16, 2026
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Steered Molecular dynamics of a ligand moving towards bilayer membrane
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1
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36
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March 16, 2026
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Paradoxical Density in OPLS-AA: Diesel mixture density is abnormally LOWER than its lightest compone
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6
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35
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March 15, 2026
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Viscosity of a liquid from deform
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19
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336
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March 14, 2026
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Peptide membrane simulation
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7
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129
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March 13, 2026
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Problem installing gmxapi on Ubuntu
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5
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83
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March 13, 2026
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Gmx cluster and ions
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0
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36
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March 11, 2026
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Energy grps splitting to calculate interaction energy of single water
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1
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20
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March 11, 2026
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Huge conserved energy drifts CG simulation
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3
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266
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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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22
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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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17
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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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18
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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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6
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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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25
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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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39
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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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45
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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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317
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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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673
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March 4, 2026
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How to fix this?
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3
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30
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March 4, 2026
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