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Water surface tension
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12
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244
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May 19, 2026
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Gromacs installation on Fugaku ARM (A64FX) Node with Fujitsu MPI
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8
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86
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May 19, 2026
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Excluded distance larger than cutoff in ligand with virtual site
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22
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755
|
May 19, 2026
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COM motion removal during NVT simulation with electric field
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5
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129
|
May 19, 2026
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Centering a molecule that crosses periodic boundaries — single-atom trick
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1
|
80
|
May 18, 2026
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How to solve inconsistent shifts over periodic boundaries in protein-dna run in minimization step?
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11
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3128
|
May 17, 2026
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Divalent ion parameterization in GROMACS
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1
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58
|
May 13, 2026
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Segmentation fault without further information
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3
|
87
|
May 13, 2026
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Colvars: Error: keyword "customfunction" is not supported
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3
|
210
|
May 12, 2026
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Details of viscosity estimation (gmx energy -vis)
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6
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1363
|
May 11, 2026
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Mindist usage on multichain systems
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0
|
30
|
May 11, 2026
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Gmx 2025.4 in Ubuntu 26.04
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3
|
139
|
May 8, 2026
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Sidechain S square for md data using rotacf
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0
|
30
|
May 8, 2026
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Order Parmeter S^2 using rotacf
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3
|
733
|
May 8, 2026
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Duplicates of rows of angles and dihedrals for groups containing Cl
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1
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42
|
May 8, 2026
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Error due to line in input file longer than 4095 characters
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9
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1151
|
May 7, 2026
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Make not working during gromacs installation
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3
|
351
|
May 7, 2026
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Install workflow with AMD GPU support (Framework 16, Ubuntu 24.04, GPU: AMD Radeon RX 7700S)
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11
|
3341
|
May 6, 2026
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Post MD analysis of peptide-membrane interaction
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0
|
35
|
May 6, 2026
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AWH simulation with cylinder pull geometry
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14
|
238
|
May 6, 2026
|
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RMSD shoots up
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18
|
1921
|
May 5, 2026
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Backmapping CG to AA
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0
|
49
|
May 3, 2026
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Is PBC correction needed before Peak force, total work, RMSD analysis and trajectory visualization?
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1
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61
|
May 2, 2026
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LINCS Error in production run
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2
|
162
|
May 1, 2026
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"Segmentation fault", "std::bad_alloc" and "malloc(): invalid size" when running gmx hbond
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|
11
|
1398
|
April 30, 2026
|
|
Custom Amino Acid Partial Charge Assignment
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|
0
|
25
|
April 30, 2026
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Mdrun with awh for a dimeric protein
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0
|
46
|
April 29, 2026
|
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How to extract middle cluster structure form gmx_cluster output file cluster.pdb
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0
|
61
|
April 29, 2026
|
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PBC/trajectory reconstruction problem for discontinuous multi-chain RNA fragment
|
|
0
|
28
|
April 28, 2026
|
|
Fatal error: Internal error in LAPACK diagonalization
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|
6
|
90
|
April 28, 2026
|