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How to use the forum
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1
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4044
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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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2091
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April 24, 2020
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Steered MD Simulation error
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17
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85
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February 17, 2026
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CGenFF ERROR - attype warning: unknown sulfur type (SD) not supported; skipped molecule
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2
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253
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February 16, 2026
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AWH vs Metadynamics
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1
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25
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February 16, 2026
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How to decide the production time in the free energy calculations?
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0
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7
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February 16, 2026
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CMake Error (missing OpenMP_CUDA_FLAGS) on Windows when building with CUDA
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9
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1126
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February 15, 2026
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Discrete "Coulp.-recip" values for different conformations of the same system
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9
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35
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February 13, 2026
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Issue with orienting two monomers during dimer insertion in GoMARTINI membrane system
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0
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9
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February 13, 2026
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MD simulation of multichain dimer
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2
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29
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February 13, 2026
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Problem in using make_ndx to define index
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5
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33
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February 13, 2026
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Discussion on sugars as an osmolyte
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0
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9
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February 12, 2026
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Performance regression in 2025.4: suboptimal CUDA NBNxM kernel selection vs 2024.2
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7
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58
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February 12, 2026
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Is -table option in mdrun still enable?
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3
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24
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February 12, 2026
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Gromacs2026.0, Large number of warnings when building with cray programing environments (CPE25.02)
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1
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28
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February 11, 2026
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Pull code (umbrella, distance): Fatal error "Pull reference distance … needs to be non-negative"
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1
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19
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February 11, 2026
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MDRun Losing Atoms
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7
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49
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February 10, 2026
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SMD simulation - protein pulling and resulting rotation
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2
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25
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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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40
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February 10, 2026
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GROMACS conda version that uses AVX_512 with GPU
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14
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68
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February 10, 2026
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Amber99sb-ildn ff with Hydroxyproline
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1
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41
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February 10, 2026
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Ligand mlecule containing boron atom
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1
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30
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February 10, 2026
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Amber19SB and Amber14SB in old versions of Gromacs
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12
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91
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February 9, 2026
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Proteolytic cleavage of aggregate protein by enzyme
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3
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33
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February 9, 2026
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Pdb2gmx fails to recognize OXT in terminal valine
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1
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31
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February 7, 2026
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Workstation options
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1
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16
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February 5, 2026
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How to build Ligand topology
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2
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45
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February 4, 2026
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no default bond types, angle types or dihedral types
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1
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22
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February 4, 2026
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PBC issues when simulating multimeric assembly
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1
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26
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February 4, 2026
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Instantaneous positional shifts of protein trajectory
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1
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13
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February 4, 2026
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