|
How to add hydrogen atoms to the complex with correct coordinates?
|
|
2
|
21
|
January 23, 2026
|
|
Free energy verification by thermodynamic integration in liquid solutions
|
|
0
|
17
|
January 22, 2026
|
|
Segmentation faults / ‘core dumped’ errors
|
|
12
|
58
|
January 22, 2026
|
|
The output average of gmx energy differs from the average of the data stored in .xvg
|
|
3
|
15
|
January 22, 2026
|
|
DSSP stuck
|
|
0
|
12
|
January 22, 2026
|
|
Tabulated nonbonded potentials in GROMACS 2026
|
|
1
|
21
|
January 21, 2026
|
|
Pdb2gmx rounds up the charge of a single atom
|
|
7
|
40
|
January 21, 2026
|
|
Charge precision in topology files: parsing behaviour and validation tolerance
|
|
5
|
45
|
January 21, 2026
|
|
Comparing Simulations with Different Thermo/Barostats
|
|
2
|
42
|
January 21, 2026
|
|
Water box elongation
|
|
1
|
25
|
January 21, 2026
|
|
Post MD simulation Visualizations
|
|
2
|
66
|
January 15, 2026
|
|
Gromacs .hdb format RU5 case study
|
|
3
|
20
|
January 14, 2026
|
|
Slow simulation
|
|
3
|
48
|
January 12, 2026
|
|
Npt vs nvt
|
|
1
|
34
|
January 11, 2026
|
|
COF molecular dynamics simulation model creation
|
|
1
|
72
|
January 10, 2026
|
|
All atom membrane
|
|
0
|
24
|
January 9, 2026
|
|
Protein ns MD simulation and other times recommended inquiry?
|
|
21
|
375
|
January 8, 2026
|
|
Installation of GROMACS on a intel Arc A750 GPUs
|
|
2
|
27
|
January 8, 2026
|
|
Conducting MD simulation on a zinc metalloprotein with 4 zinc ions
|
|
0
|
31
|
January 7, 2026
|
|
Is it possible to add other form of lennard jones potential form (such as LJ9-3, LJ6-3) in gromacs?
|
|
3
|
42
|
January 7, 2026
|
|
Fatal error: number of coordinates in coordinate file does not match topology file
|
|
7
|
1741
|
January 7, 2026
|
|
Steered MD Simulation using Gromacs
|
|
2
|
46
|
January 7, 2026
|
|
Does GROMACS distinguish Rp/Sp chiral phosphate modifications at O1P vs O2P in DNA?
|
|
0
|
13
|
January 5, 2026
|
|
High pressure in x and y axis in a buble in a nano channel
|
|
2
|
27
|
January 5, 2026
|
|
Non-integer total charge after partial charge replacement for a covalent Cys–maleimide patch
|
|
0
|
29
|
December 31, 2025
|
|
Colvars' distancePairs to get minimum distance between molecules
|
|
1
|
21
|
December 30, 2025
|
|
Installation error, missing libcufft.so.10
|
|
2
|
362
|
December 29, 2025
|
|
Should I manually set -ntomp 16 or let Gromacs auto-configure its settings？
|
|
4
|
68
|
December 29, 2025
|
|
Regressiontests/complex tests fail with intelmpi GHROMACS build
|
|
0
|
24
|
December 23, 2025
|
|
Allow extra mpiexec parameters for GNU openmpi tests run
|
|
0
|
23
|
December 23, 2025
|