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Use of the CRYST1 values in the DSSP calculation
|
|
8
|
138
|
August 10, 2026
|
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Terminates abruptly /crashes
|
|
1
|
58
|
August 10, 2026
|
|
C-rescale barostat and simulated annealing
|
|
4
|
111
|
August 6, 2026
|
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Issue generating PFBS anion parameters with LigParGen
|
|
2
|
120
|
August 5, 2026
|
|
Z‑dimension of the box decreases
|
|
3
|
91
|
August 5, 2026
|
|
HEAVY_H masses in the CHARMM36m GROMACS force field
|
|
9
|
191
|
August 5, 2026
|
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Constructing core shell nanoparticle
|
|
0
|
46
|
August 4, 2026
|
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Extend option in gmx convert-tpr
|
|
12
|
6148
|
August 3, 2026
|
|
RTX 5070 Not Utilized
|
|
3
|
758
|
August 1, 2026
|
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Correct protocol for generating independent replicas of a membrane-protein simulation.
|
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3
|
116
|
July 30, 2026
|
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Advice on CGenFF penalty scores for a large, DFT-optimised molecule
|
|
4
|
133
|
July 29, 2026
|
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Preprocessing error with CGenFF 5.0 topology: unsupported multiple CHARMM type-9 dihedral parameters
|
|
0
|
31
|
July 29, 2026
|
|
How create Charmm36 topology parameters for glycans
|
|
2
|
80
|
July 28, 2026
|
|
Parametrization of pyroglutamate
|
|
2
|
74
|
July 28, 2026
|
|
AWH convergence for a charged ligand permeating a bilayer
|
|
5
|
104
|
July 28, 2026
|
|
Trans to cis confirmation at NVT step
|
|
0
|
33
|
July 28, 2026
|
|
Regressiontests/complex tests fail with intelmpi GHROMACS build
|
|
1
|
57
|
July 27, 2026
|
|
How to simulate EDLC (Electrochemical Double Layer)?
|
|
1
|
174
|
July 24, 2026
|
|
Simulation of a dizinc metallo protein
|
|
6
|
612
|
July 24, 2026
|
|
When is trajectory preprocessing (whole/cluster/nojump/center) actually required for analysis?
|
|
2
|
112
|
July 24, 2026
|
|
Umbrella sampling simulation pulling towards periodic box using martini 3 forcefield
|
|
3
|
76
|
July 23, 2026
|
|
X2top not generating listed interactions correctly
|
|
1
|
61
|
July 23, 2026
|
|
Simulating an Infinite polymer across boundaries
|
|
1
|
62
|
July 23, 2026
|
|
"No default Per. Imp. Dih. types" when using amber14sb_parmbsc1_cufix force field
|
|
0
|
36
|
July 21, 2026
|
|
How to remove duplicate frames
|
|
2
|
51
|
July 20, 2026
|
|
Gmx order for unsaturated AII-Atom lipid chains
|
|
3
|
430
|
July 18, 2026
|
|
DNA and protein grouping for RMSD calculations
|
|
0
|
45
|
July 17, 2026
|
|
Issue with ligand preparation in CGENFF
|
|
0
|
46
|
July 15, 2026
|
|
Multiple gmx processes on GPU(s) ran too slowly
|
|
10
|
234
|
July 13, 2026
|
|
Simulation of whole yeast ribosome to study single residue substitution in core RP
|
|
0
|
27
|
July 13, 2026
|