|
Using separate thermostat groups in non-equilibrium MD
|
|
2
|
102
|
May 12, 2025
|
|
Gmx hbonds
|
|
0
|
46
|
May 11, 2025
|
|
Problems that occur during the binding of p450 detoxification enzyme and heme ligand
|
|
0
|
62
|
May 9, 2025
|
|
MD simulation in high pressure condition
|
|
2
|
419
|
May 8, 2025
|
|
Segmentation fault(core dumped).......command: gmx mdrun -deffnm NPT
|
|
0
|
33
|
May 8, 2025
|
|
Interpretation of Nonzero 14-LJ and 14-Coul Terms for Nonbonded Groups
|
|
7
|
107
|
May 8, 2025
|
|
Density fit tutorial
|
|
0
|
49
|
May 8, 2025
|
|
Calculating RMSD from an extended run
|
|
0
|
51
|
May 7, 2025
|
|
PhD position on Molecular Dynamics at the University of Groningen
|
|
0
|
250
|
May 6, 2025
|
|
How to insert systematically an specific number of molecules of solvent in periodic box with solute?
|
|
9
|
1876
|
May 6, 2025
|
|
Update Groups Can't Be Created for GROMACS2024
|
|
2
|
146
|
May 6, 2025
|
|
Cation-cation and anion-anion short-range Coulomb negative energy
|
|
6
|
681
|
May 5, 2025
|
|
AMBER/GROMACS Developer Meeting June 16-18, Düsseldorf
|
|
0
|
96
|
May 5, 2025
|
|
Fixing coordinates of a chain after simulation
|
|
6
|
117
|
May 4, 2025
|
|
Wrong compiler when installing with internally built FFTW3?
|
|
2
|
70
|
May 4, 2025
|
|
Unusual aggregation of gas molecules
|
|
12
|
219
|
May 4, 2025
|
|
Gmx genion problem at boundary between indices 99999 and 100000
|
|
1
|
39
|
May 3, 2025
|
|
Gromacs 2023.3 on Apple M3 chip
|
|
18
|
4660
|
May 3, 2025
|
|
listRanges does not have a first element with value 0
|
|
3
|
430
|
April 12, 2025
|
|
Deployment of Gromacs with CUDA
|
|
1
|
157
|
May 2, 2025
|
|
SMD output files and interpretation
|
|
0
|
25
|
May 2, 2025
|
|
How to add Cu2+ parameters to ions.itp in GAFF forcefield?
|
|
0
|
92
|
May 2, 2025
|
|
The options about xmax and xmin for gmx densmap
|
|
1
|
64
|
May 2, 2025
|
|
Energy groups find self interacting Na+ and Cl+ for Coulombic interaction energy?
|
|
6
|
509
|
May 2, 2025
|
|
Number of coordinates did not match in coordinated file with the topology file
|
|
24
|
10358
|
May 1, 2025
|
|
Rotating protein in trajectory
|
|
6
|
145
|
May 1, 2025
|
|
30th April - biweekly GROMACS developer meeting - afternoon edition
|
|
2
|
80
|
April 30, 2025
|
|
Dear all, This .mdp file below is from an old tutorial. How would it look in the new version?
|
|
2
|
90
|
April 30, 2025
|
|
Odd runtime error -> Condition: numOpenmpThreadsForClearing_ >= 1
|
|
2
|
93
|
April 30, 2025
|
|
Libgromacs.so.10.0.0: undefined references during installation with CUDA
|
|
0
|
108
|
April 30, 2025
|