|
How to use the forum
|
|
1
|
4119
|
October 28, 2020
|
|
About the User discussions category
|
|
0
|
2105
|
April 24, 2020
|
|
Error due to line in input file longer than 4095 characters
|
|
9
|
1041
|
May 7, 2026
|
|
Surface tension calculation of gas-liquid interface
|
|
1
|
176
|
May 7, 2026
|
|
Make not working during gromacs installation
|
|
3
|
302
|
May 7, 2026
|
|
Statistical Analysis Method for Peak force and total work in Steered molecular dynamics
|
|
2
|
16
|
May 6, 2026
|
|
Excluded distance larger than cutoff in ligand with virtual site
|
|
18
|
563
|
May 6, 2026
|
|
Install workflow with AMD GPU support (Framework 16, Ubuntu 24.04, GPU: AMD Radeon RX 7700S)
|
|
11
|
2518
|
May 6, 2026
|
|
Post MD analysis of peptide-membrane interaction
|
|
0
|
15
|
May 6, 2026
|
|
AWH simulation with cylinder pull geometry
|
|
14
|
86
|
May 6, 2026
|
|
Gmx 2025.4 in Ubuntu 26.04
|
|
2
|
23
|
May 5, 2026
|
|
RMSD shoots up
|
|
18
|
1768
|
May 5, 2026
|
|
Backmapping CG to AA
|
|
0
|
17
|
May 3, 2026
|
|
Is PBC correction needed before Peak force, total work, RMSD analysis and trajectory visualization?
|
|
1
|
19
|
May 2, 2026
|
|
LINCS Error in production run
|
|
2
|
107
|
May 1, 2026
|
|
"Segmentation fault", "std::bad_alloc" and "malloc(): invalid size" when running gmx hbond
|
|
11
|
1271
|
April 30, 2026
|
|
Custom Amino Acid Partial Charge Assignment
|
|
0
|
12
|
April 30, 2026
|
|
Mdrun with awh for a dimeric protein
|
|
0
|
24
|
April 29, 2026
|
|
Gmx anaeig problematic error "Dimensions in the eigenvector files don't match"
|
|
0
|
16
|
April 29, 2026
|
|
How to extract middle cluster structure form gmx_cluster output file cluster.pdb
|
|
0
|
20
|
April 29, 2026
|
|
PBC/trajectory reconstruction problem for discontinuous multi-chain RNA fragment
|
|
0
|
14
|
April 28, 2026
|
|
Fatal error: Internal error in LAPACK diagonalization
|
|
6
|
42
|
April 28, 2026
|
|
Installing gromac in anaconda/spyder environment
|
|
0
|
14
|
April 28, 2026
|
|
Calculating the free energy of binding using AWH approach
|
|
6
|
68
|
April 28, 2026
|
|
One system not plateauing in NPT before SMD comparison across multiple complexes
|
|
0
|
16
|
April 28, 2026
|
|
Details of viscosity estimation (gmx energy -vis)
|
|
5
|
1210
|
April 27, 2026
|
|
Question Amber19SB and generation of modified residues
|
|
0
|
21
|
April 26, 2026
|
|
GROMACS SMD for TCR–pMHC: should TCR be pull group 1 or 2
|
|
0
|
25
|
April 25, 2026
|
|
Energy calculations during mdrun with multiple groups
|
|
2
|
28
|
April 23, 2026
|
|
Covalent bound PLP to SPT (membrane bound)
|
|
0
|
20
|
April 22, 2026
|