|
Gmx 2025.4 in Ubuntu 26.04
|
|
3
|
85
|
May 8, 2026
|
|
Sidechain S square for md data using rotacf
|
|
0
|
21
|
May 8, 2026
|
|
Order Parmeter S^2 using rotacf
|
|
3
|
714
|
May 8, 2026
|
|
Duplicates of rows of angles and dihedrals for groups containing Cl
|
|
1
|
29
|
May 8, 2026
|
|
Error due to line in input file longer than 4095 characters
|
|
9
|
1078
|
May 7, 2026
|
|
Make not working during gromacs installation
|
|
3
|
324
|
May 7, 2026
|
|
Install workflow with AMD GPU support (Framework 16, Ubuntu 24.04, GPU: AMD Radeon RX 7700S)
|
|
11
|
2769
|
May 6, 2026
|
|
Post MD analysis of peptide-membrane interaction
|
|
0
|
29
|
May 6, 2026
|
|
AWH simulation with cylinder pull geometry
|
|
14
|
149
|
May 6, 2026
|
|
RMSD shoots up
|
|
18
|
1803
|
May 5, 2026
|
|
Backmapping CG to AA
|
|
0
|
34
|
May 3, 2026
|
|
Is PBC correction needed before Peak force, total work, RMSD analysis and trajectory visualization?
|
|
1
|
37
|
May 2, 2026
|
|
LINCS Error in production run
|
|
2
|
129
|
May 1, 2026
|
|
"Segmentation fault", "std::bad_alloc" and "malloc(): invalid size" when running gmx hbond
|
|
11
|
1316
|
April 30, 2026
|
|
Custom Amino Acid Partial Charge Assignment
|
|
0
|
20
|
April 30, 2026
|
|
Mdrun with awh for a dimeric protein
|
|
0
|
39
|
April 29, 2026
|
|
How to extract middle cluster structure form gmx_cluster output file cluster.pdb
|
|
0
|
36
|
April 29, 2026
|
|
PBC/trajectory reconstruction problem for discontinuous multi-chain RNA fragment
|
|
0
|
19
|
April 28, 2026
|
|
Fatal error: Internal error in LAPACK diagonalization
|
|
6
|
68
|
April 28, 2026
|
|
Installing gromac in anaconda/spyder environment
|
|
0
|
22
|
April 28, 2026
|
|
One system not plateauing in NPT before SMD comparison across multiple complexes
|
|
0
|
23
|
April 28, 2026
|
|
Question Amber19SB and generation of modified residues
|
|
0
|
37
|
April 26, 2026
|
|
GROMACS SMD for TCR–pMHC: should TCR be pull group 1 or 2
|
|
0
|
35
|
April 25, 2026
|
|
Energy calculations during mdrun with multiple groups
|
|
2
|
38
|
April 23, 2026
|
|
Covalent bound PLP to SPT (membrane bound)
|
|
0
|
28
|
April 22, 2026
|
|
Unexpected lateral forces in idealised slab system of LJ particles
|
|
1
|
35
|
April 22, 2026
|
|
Using AWH for bilayer permeability
|
|
18
|
1372
|
April 22, 2026
|
|
How to use CHARMM-GUI LBS Finder & Refiner output for GROMACS sim to hypothesize binding site
|
|
0
|
23
|
April 21, 2026
|
|
Peptide-protein MD sumulation
|
|
0
|
27
|
April 21, 2026
|
|
Scaling factor for surface tension in Reduced Units
|
|
2
|
36
|
April 19, 2026
|