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COM motion removal during NVT simulation with electric field
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5
|
76
|
May 19, 2026
|
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Mdrun with awh for a dimeric protein
|
|
0
|
34
|
April 29, 2026
|
|
GROMACS SMD for TCR–pMHC: should TCR be pull group 1 or 2
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|
0
|
33
|
April 25, 2026
|
|
Using AWH for bilayer permeability
|
|
18
|
1331
|
April 22, 2026
|
|
Changes of default `nstpcouple` and `nsttcouple` from version 2022 to 2023
|
|
35
|
2414
|
April 14, 2026
|
|
C-rescale vs Parrinello–Rahman in final NPT equilibration before protein–protein SMD (TCR–pMHC, ~1M
|
|
1
|
104
|
April 8, 2026
|
|
Abnormal dVremain/dl values in GROMACS 2025.0 with vdw-type=pme and free-energy
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3
|
21
|
March 31, 2026
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|
Coulomb (SR) calculation in PME
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9
|
79
|
March 19, 2026
|
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Steered Molecular dynamics of a ligand moving towards bilayer membrane
|
|
1
|
54
|
March 16, 2026
|
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Paradoxical Density in OPLS-AA: Diesel mixture density is abnormally LOWER than its lightest compone
|
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6
|
53
|
March 15, 2026
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Hydrogen mass repartitioning + multiple time step
|
|
2
|
48
|
March 7, 2026
|
|
ERROR 1 rvdw-switch must be < rvdw INQUIRY?
|
|
4
|
39
|
March 5, 2026
|
|
Steered MD Simulation error
|
|
19
|
188
|
February 19, 2026
|
|
Discrete "Coulp.-recip" values for different conformations of the same system
|
|
10
|
66
|
February 18, 2026
|
|
Equilibration not work
|
|
0
|
28
|
February 17, 2026
|
|
SMD simulation - protein pulling and resulting rotation
|
|
2
|
80
|
February 10, 2026
|
|
Questions regarding AWH and comparison to MBAR
|
|
3
|
97
|
February 10, 2026
|
|
[Errors] Problems during Umbrella Sampling
|
|
1
|
52
|
February 4, 2026
|
|
Your Review on AMBER19sb MD in GROMACS2026
|
|
1
|
157
|
February 4, 2026
|
|
The contradiction between the mdp settings and the real pull rate
|
|
13
|
90
|
February 4, 2026
|
|
Simulated annealing of protein-DNA complex
|
|
0
|
57
|
February 3, 2026
|
|
Free energy verification by thermodynamic integration in liquid solutions
|
|
0
|
41
|
January 22, 2026
|
|
Tabulated nonbonded potentials in GROMACS 2026
|
|
1
|
66
|
January 21, 2026
|
|
Comparing Simulations with Different Thermo/Barostats
|
|
2
|
68
|
January 21, 2026
|
|
Water box elongation
|
|
1
|
33
|
January 21, 2026
|
|
Conducting MD simulation on a zinc metalloprotein with 4 zinc ions
|
|
0
|
60
|
January 7, 2026
|
|
Steered MD Simulation using Gromacs
|
|
2
|
93
|
January 7, 2026
|
|
High pressure in x and y axis in a buble in a nano channel
|
|
2
|
42
|
January 5, 2026
|
|
Steered molecular dynamics - umbrella samling
|
|
1
|
85
|
December 8, 2025
|
|
electric filed with position restraint
|
|
0
|
38
|
December 3, 2025
|