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How to use the forum
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1
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4112
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October 28, 2020
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About the User discussions category
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0
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2103
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April 24, 2020
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GROMACS SMD for TCR–pMHC: should TCR be pull group 1 or 2
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0
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3
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April 25, 2026
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Energy calculations during mdrun with multiple groups
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2
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19
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April 23, 2026
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Details of viscosity estimation (gmx energy -vis)
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4
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1189
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April 23, 2026
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Calculating the free energy of binding using AWH approach
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0
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19
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April 23, 2026
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AWH simulation with cylinder pull geometry
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7
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38
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April 23, 2026
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Covalent bound PLP to SPT (membrane bound)
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0
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10
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April 22, 2026
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Unexpected lateral forces in idealised slab system of LJ particles
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1
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21
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April 22, 2026
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Using AWH for bilayer permeability
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18
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1267
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April 22, 2026
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How to use CHARMM-GUI LBS Finder & Refiner output for GROMACS sim to hypothesize binding site
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0
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17
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April 21, 2026
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Peptide-protein MD sumulation
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0
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16
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April 21, 2026
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Scaling factor for surface tension in Reduced Units
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2
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30
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April 19, 2026
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Fatal error: Internal error in LAPACK diagonalization
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2
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26
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April 17, 2026
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'Two replicas have identical temperatures' error during REST2 simulation in GROMACS 2025"
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1
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19
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April 15, 2026
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Changes of default `nstpcouple` and `nsttcouple` from version 2022 to 2023
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35
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2361
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April 14, 2026
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Extreme performance loss with version 2026.1 on APUs
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10
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106
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April 13, 2026
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Duplicates of rows of angles and dihedrals for groups containing Cl
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0
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12
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April 13, 2026
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Would x3DNA/DSSR functionality built into Gromacs be useful?
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3
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51
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April 10, 2026
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CHARMMGUI Webserver Topologies to GROMACS
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3
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59
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April 9, 2026
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Martini AWH: Drug–polymer complex does not permeate membrane with position restraints; complex break
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0
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24
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April 9, 2026
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Help me in Viscosity Calculation using Growmacs
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1
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30
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April 8, 2026
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C-rescale vs Parrinello–Rahman in final NPT equilibration before protein–protein SMD (TCR–pMHC, ~1M
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1
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64
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April 8, 2026
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Simulating a protein or DNA with multiple ligands
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2
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35
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April 7, 2026
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Segmentation fault - pairdist
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1
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36
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April 7, 2026
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Obtaining parameters for ligands in a nanoparticle assembly
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0
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30
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April 5, 2026
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Virtual site creation
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0
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20
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April 5, 2026
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Modifying a Slurm .sh script towards a running a Checkpoint File Inquiry?
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0
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47
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April 4, 2026
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Install Gromacs using conda
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1
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60
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April 4, 2026
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GROMACS Command for Minimization, Equilibration, Production Runs from CHARMM README
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0
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36
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April 4, 2026
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