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AWH convergence for a charged ligand permeating a bilayer
|
|
5
|
93
|
July 28, 2026
|
|
Calculating the free energy of binding using AWH approach
|
|
8
|
202
|
May 28, 2026
|
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Mdrun with awh for a dimeric protein
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0
|
52
|
April 29, 2026
|
|
Using AWH for bilayer permeability
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|
18
|
1483
|
April 22, 2026
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|
Martini AWH: Drug–polymer complex does not permeate membrane with position restraints; complex break
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|
0
|
35
|
April 9, 2026
|
|
Awh - gromacs 2026.1
|
|
7
|
162
|
March 27, 2026
|
|
AWH with direction-relative | Assertion failed: Condition: weightSum > 0
|
|
4
|
90
|
March 25, 2026
|
|
Accelerated Weight Histogram Method: from Principles to Practice
|
|
0
|
160
|
February 10, 2026
|
|
Questions regarding AWH and comparison to MBAR
|
|
3
|
149
|
February 10, 2026
|
|
Awh friction tensor and friction metric relation with two reaction coordinates
|
|
5
|
131
|
December 12, 2025
|
|
Updating diffusion constant midway through the simulation run
|
|
2
|
77
|
December 5, 2025
|
|
AWH multiple .xvg files analysis
|
|
1
|
69
|
June 5, 2025
|
|
AWH Error During Ligand-Membrane Pulling in Z-direction
|
|
1
|
96
|
April 4, 2025
|
|
Estimating diffusion constant for AWH simulation
|
|
1
|
143
|
January 28, 2025
|
|
Analysis of AWH simulations
|
|
2
|
240
|
November 18, 2024
|
|
Advice needed: AWH and Pull code debugging
|
|
9
|
408
|
September 24, 2024
|
|
AWH Sampling
|
|
2
|
183
|
September 16, 2024
|
|
Combined analysis of independent AWH runs
|
|
6
|
191
|
September 11, 2024
|
|
Multi-walker awh simulation using one gpu
|
|
2
|
257
|
August 27, 2024
|
|
AWH reaction coordinate
|
|
2
|
710
|
February 14, 2024
|
|
AWH very large free energy barriers
|
|
13
|
556
|
December 18, 2023
|
|
How to set awh1-dim1-diffusion and awh1-error-init properly
|
|
4
|
446
|
December 12, 2023
|
|
PMF of a small molecule across a slab that has vapor-liquid interface
|
|
1
|
440
|
August 21, 2023
|
|
AWH assertion failed error
|
|
3
|
441
|
July 25, 2023
|
|
AWH and PMF convergence
|
|
10
|
781
|
March 10, 2023
|
|
Transformation pull co-ordinate dihedral maths is odd
|
|
7
|
630
|
February 1, 2023
|
|
Memory issue with 2D AWH and angle
|
|
12
|
561
|
January 10, 2023
|
|
AWH Sampling across periodic boundaries
|
|
3
|
467
|
September 28, 2022
|
|
Convergence for awh
|
|
3
|
761
|
June 8, 2022
|
|
Standard error on AWH free energy estimate?
|
|
6
|
653
|
June 7, 2022
|