|
Restart MD run from a particular time moment in *.xtc file?
|
|
1
|
6
|
March 4, 2026
|
|
Gromacs and cuda mismatch lead to job failure in cluster
|
|
1
|
12
|
February 27, 2026
|
|
Gromacs-CP2k energy minimization
|
|
0
|
20
|
February 24, 2026
|
|
Steered MD Simulation error
|
|
19
|
109
|
February 19, 2026
|
|
Equilibration not work
|
|
0
|
21
|
February 17, 2026
|
|
Issue with orienting two monomers during dimer insertion in GoMARTINI membrane system
|
|
0
|
11
|
February 13, 2026
|
|
Performance regression in 2025.4: suboptimal CUDA NBNxM kernel selection vs 2024.2
|
|
7
|
63
|
February 12, 2026
|
|
Is -table option in mdrun still enable?
|
|
3
|
25
|
February 12, 2026
|
|
MDRun Losing Atoms
|
|
7
|
52
|
February 10, 2026
|
|
SMD simulation - protein pulling and resulting rotation
|
|
2
|
31
|
February 10, 2026
|
|
How to build Ligand topology
|
|
2
|
58
|
February 4, 2026
|
|
[Errors] Problems during Umbrella Sampling
|
|
1
|
26
|
February 4, 2026
|
|
The contradiction between the mdp settings and the real pull rate
|
|
13
|
40
|
February 4, 2026
|
|
How to add hydrogen atoms to the complex with correct coordinates?
|
|
2
|
22
|
January 23, 2026
|
|
Comparing Simulations with Different Thermo/Barostats
|
|
2
|
42
|
January 21, 2026
|
|
COF molecular dynamics simulation model creation
|
|
1
|
74
|
January 10, 2026
|
|
Fatal error: number of coordinates in coordinate file does not match topology file
|
|
7
|
1747
|
January 7, 2026
|
|
Steered MD Simulation using Gromacs
|
|
2
|
47
|
January 7, 2026
|
|
High pressure in x and y axis in a buble in a nano channel
|
|
2
|
27
|
January 5, 2026
|
|
Colvars' distancePairs to get minimum distance between molecules
|
|
1
|
24
|
December 30, 2025
|
|
Clarification on gmx select moltype syntax in GROMACS 2025.3
|
|
1
|
37
|
December 17, 2025
|
|
Adding external gpu force to gromacs result in energy conservation problem
|
|
8
|
89
|
December 10, 2025
|
|
Steered molecular dynamics - umbrella samling
|
|
1
|
61
|
December 8, 2025
|
|
Virtual_sites
|
|
13
|
170
|
December 6, 2025
|
|
'topol' does not exist or is not accessible
|
|
2
|
2166
|
December 6, 2025
|
|
Illegal memory access error #700 CUDA
|
|
2
|
80
|
December 3, 2025
|
|
Box explodes using NPT.mdp
|
|
2
|
76
|
November 26, 2025
|
|
Query regarding making all .mdp files for ionization, equllibration, energy minimization
|
|
2
|
43
|
November 25, 2025
|
|
Keywords in command line for getting good performance in gromacs
|
|
3
|
368
|
November 23, 2025
|
|
Query:Reagrding using the multiple nodes's GPU or CPU to run MD production step in gromacs
|
|
4
|
67
|
November 20, 2025
|