|
Performance regression in 2025.4: suboptimal CUDA NBNxM kernel selection vs 2024.2
|
|
7
|
111
|
February 12, 2026
|
|
no default bond types, angle types or dihedral types
|
|
1
|
44
|
February 4, 2026
|
|
Simulating a Reverse Transcriptase complex with RNA, DNA
|
|
1
|
51
|
December 1, 2025
|
|
Pdb2gmx not recognizing water block
|
|
1
|
52
|
November 11, 2025
|
|
Assertion failed for buckingham interacting solid
|
|
1
|
25
|
October 28, 2025
|
|
How to setup protein-ligand simulation using CHARMM-GUI for ligand preparation
|
|
9
|
741
|
October 26, 2025
|
|
How to simulate a cyclic protein with AMBER99SB ff?
|
|
1
|
77
|
October 9, 2025
|
|
Problems with generating self contained topology file (necessary for partial tempering with plumed)
|
|
1
|
61
|
September 29, 2025
|
|
RMSD graph after protein protein md simulation
|
|
4
|
184
|
September 8, 2025
|
|
Molecule type 'Protein_chain_A' contains no atoms
|
|
1
|
84
|
June 2, 2025
|
|
Need help minimising a backmapped system (I used backward method)
|
|
0
|
31
|
May 12, 2025
|
|
Number of coordinates did not match in coordinated file with the topology file
|
|
24
|
10469
|
May 1, 2025
|
|
No default bond types, rykaert bell types and more
|
|
1
|
56
|
March 24, 2025
|
|
No default Position Rest. graphene sheet
|
|
0
|
43
|
March 16, 2025
|
|
[MD Simulation Error] Fatal PME Rank Issue: Particles Moving Out of Domain Decomposition Cell
|
|
2
|
135
|
March 4, 2025
|
|
The largest distance between excluded atoms is 1.725 nm, which is larger than the cut-off distance
|
|
17
|
7680
|
February 5, 2025
|
|
"No default Bond types" error during grompp for specbond.dat bonds
|
|
0
|
52
|
January 29, 2025
|
|
No default U-B Types
|
|
0
|
175
|
January 16, 2025
|
|
Warning: atom name in .top and .gro does not match
|
|
2
|
319
|
January 23, 2025
|
|
Invalid order for directive atomtypes (error)
|
|
17
|
9907
|
January 13, 2025
|
|
No default improper dihedral types in Amber ff14sb-OL21 for DNA simulations
|
|
2
|
251
|
December 22, 2024
|
|
Error: Topol.top file doesn`t match solv.gro file
|
|
1
|
112
|
December 18, 2024
|
|
Issues with MD Run and Fe Displacement in Hemoglobin Simulation
|
|
4
|
182
|
December 13, 2024
|
|
ERROR 164 [file topol.top, line 100195]: No default Ryckaert-Bell. types
|
|
3
|
148
|
November 29, 2024
|
|
Energy minimization error sc-r-power = 48 not supported
|
|
4
|
763
|
November 18, 2024
|
|
Ligand MD simulation
|
|
2
|
113
|
November 8, 2024
|
|
Grompp errors with v2024.3: The drift estimate should be a finite value
|
|
5
|
89
|
October 30, 2024
|
|
Fatal error: Syntax error - File ffnonbonded.itp, line 5 Last line read: '[ atomtypes ]' Invalid ord
|
|
5
|
221
|
October 29, 2024
|
|
Reading double precision coordinate data with grompp
|
|
7
|
103
|
October 25, 2024
|
|
Velocity distribution and
|
|
0
|
50
|
October 15, 2024
|