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Performance regression in 2025.4: suboptimal CUDA NBNxM kernel selection vs 2024.2
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7
|
90
|
February 12, 2026
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no default bond types, angle types or dihedral types
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1
|
30
|
February 4, 2026
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Simulating a Reverse Transcriptase complex with RNA, DNA
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1
|
45
|
December 1, 2025
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Pdb2gmx not recognizing water block
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1
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46
|
November 11, 2025
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Assertion failed for buckingham interacting solid
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1
|
20
|
October 28, 2025
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How to setup protein-ligand simulation using CHARMM-GUI for ligand preparation
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9
|
582
|
October 26, 2025
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How to simulate a cyclic protein with AMBER99SB ff?
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1
|
68
|
October 9, 2025
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Problems with generating self contained topology file (necessary for partial tempering with plumed)
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1
|
56
|
September 29, 2025
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RMSD graph after protein protein md simulation
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4
|
155
|
September 8, 2025
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Molecule type 'Protein_chain_A' contains no atoms
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1
|
74
|
June 2, 2025
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Need help minimising a backmapped system (I used backward method)
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0
|
27
|
May 12, 2025
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Number of coordinates did not match in coordinated file with the topology file
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24
|
10360
|
May 1, 2025
|
|
No default bond types, rykaert bell types and more
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1
|
53
|
March 24, 2025
|
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No default Position Rest. graphene sheet
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0
|
39
|
March 16, 2025
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[MD Simulation Error] Fatal PME Rank Issue: Particles Moving Out of Domain Decomposition Cell
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2
|
122
|
March 4, 2025
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The largest distance between excluded atoms is 1.725 nm, which is larger than the cut-off distance
|
|
17
|
7604
|
February 5, 2025
|
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"No default Bond types" error during grompp for specbond.dat bonds
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0
|
45
|
January 29, 2025
|
|
No default U-B Types
|
|
0
|
163
|
January 16, 2025
|
|
Warning: atom name in .top and .gro does not match
|
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2
|
298
|
January 23, 2025
|
|
Invalid order for directive atomtypes (error)
|
|
17
|
9807
|
January 13, 2025
|
|
No default improper dihedral types in Amber ff14sb-OL21 for DNA simulations
|
|
2
|
226
|
December 22, 2024
|
|
Error: Topol.top file doesn`t match solv.gro file
|
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1
|
102
|
December 18, 2024
|
|
Issues with MD Run and Fe Displacement in Hemoglobin Simulation
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|
4
|
168
|
December 13, 2024
|
|
ERROR 164 [file topol.top, line 100195]: No default Ryckaert-Bell. types
|
|
3
|
141
|
November 29, 2024
|
|
Energy minimization error sc-r-power = 48 not supported
|
|
4
|
742
|
November 18, 2024
|
|
Ligand MD simulation
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|
2
|
105
|
November 8, 2024
|
|
Grompp errors with v2024.3: The drift estimate should be a finite value
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|
5
|
80
|
October 30, 2024
|
|
Fatal error: Syntax error - File ffnonbonded.itp, line 5 Last line read: '[ atomtypes ]' Invalid ord
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|
5
|
206
|
October 29, 2024
|
|
Reading double precision coordinate data with grompp
|
|
7
|
72
|
October 25, 2024
|
|
Velocity distribution and
|
|
0
|
40
|
October 15, 2024
|