|
How to use the forum
|
|
1
|
896
|
October 28, 2020
|
|
About the User discussions category
|
|
0
|
534
|
April 24, 2020
|
|
Mdrun goes slower with OpenCL
|
|
4
|
17
|
December 7, 2022
|
|
How to perform electrode-electrolyte interface interaction using Gromacs?
|
|
0
|
1
|
December 7, 2022
|
|
TI - Free Energy - couple-intramol=no
|
|
10
|
175
|
December 7, 2022
|
|
Residues within cutoff distance
|
|
6
|
25
|
December 7, 2022
|
|
Fatal error: atom O5' not found in buiding block 1ACE while combining tdb and rtp
|
|
3
|
18
|
December 6, 2022
|
|
Charmm-gui lipid parameters appear different than those from pdb2gmx with the gromacs charmm port
|
|
13
|
9
|
December 6, 2022
|
|
Md run step for nvt and npt step is aborted when running in cluster
|
|
3
|
132
|
December 6, 2022
|
|
MPI_ABORT causes Open MPI to kill all MPI processes in gmx_mpi command
|
|
3
|
71
|
December 6, 2022
|
|
Issue with MPI
|
|
3
|
5
|
December 6, 2022
|
|
Problem for merging two proteins and membrane in the same box
|
|
3
|
12
|
December 6, 2022
|
|
MSD-Center of mass
|
|
1
|
12
|
December 6, 2022
|
|
LINCS warning system crash--changing MPI and OpenMP threads helps going further
|
|
3
|
15
|
December 6, 2022
|
|
Problem with CHARMM virtual sites in drug molecules
|
|
7
|
200
|
December 6, 2022
|
|
Energy group exclusions
|
|
7
|
1022
|
December 6, 2022
|
|
Gromacs runtime split between GPU & CPU
|
|
0
|
17
|
December 5, 2022
|
|
Gmx mindist
|
|
5
|
42
|
December 6, 2022
|
|
Why did ligand leave the binding pocket?
|
|
1
|
143
|
December 6, 2022
|
|
Error installing gromacs-2022 (C++ One Definition Rule)
|
|
7
|
52
|
December 5, 2022
|
|
Basic doubt regarding frames in the trajectory
|
|
2
|
28
|
December 5, 2022
|
|
Hydronium model compatible with TIP4P
|
|
0
|
9
|
December 5, 2022
|
|
Run MD simulation on Mac studio M1 Max
|
|
0
|
8
|
December 5, 2022
|
|
CPU cores temperature when performing mdrun
|
|
2
|
42
|
December 4, 2022
|
|
Post-processing for trajectory file obtained by GPU acceleration "mdrun -deffnm npt-nopr -nb gpu"
|
|
0
|
10
|
December 4, 2022
|
|
Can I run a MD simulation for 50ns on MacBook Pro M1 chip?
|
|
3
|
153
|
December 3, 2022
|
|
'[ atomtypes ]' Invalid order for directive atomtypes
|
|
1
|
13
|
December 3, 2022
|
|
Issue when generating box.gro
|
|
3
|
18
|
December 3, 2022
|
|
Problem with chain definition, still trying to add NAG to forcefield so I can run simulations
|
|
5
|
19
|
December 2, 2022
|
|
Mpiexec error during make check for gmx_mpi
|
|
1
|
15
|
December 2, 2022
|