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Mdrun with awh for a dimeric protein
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0
|
25
|
April 29, 2026
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|
Calculating the free energy of binding using AWH approach
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6
|
72
|
April 28, 2026
|
|
Using AWH for bilayer permeability
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|
18
|
1302
|
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
|
26
|
April 9, 2026
|
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Awh - gromacs 2026.1
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7
|
68
|
March 27, 2026
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AWH with direction-relative | Assertion failed: Condition: weightSum > 0
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4
|
49
|
March 25, 2026
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Accelerated Weight Histogram Method: from Principles to Practice
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0
|
90
|
February 10, 2026
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Questions regarding AWH and comparison to MBAR
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3
|
87
|
February 10, 2026
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Awh friction tensor and friction metric relation with two reaction coordinates
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5
|
88
|
December 12, 2025
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Updating diffusion constant midway through the simulation run
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2
|
50
|
December 5, 2025
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AWH multiple .xvg files analysis
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1
|
56
|
June 5, 2025
|
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AWH Error During Ligand-Membrane Pulling in Z-direction
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|
1
|
81
|
April 4, 2025
|
|
Estimating diffusion constant for AWH simulation
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1
|
121
|
January 28, 2025
|
|
Analysis of AWH simulations
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|
2
|
210
|
November 18, 2024
|
|
Advice needed: AWH and Pull code debugging
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|
9
|
338
|
September 24, 2024
|
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AWH Sampling
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|
2
|
145
|
September 16, 2024
|
|
Combined analysis of independent AWH runs
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|
6
|
152
|
September 11, 2024
|
|
Multi-walker awh simulation using one gpu
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|
2
|
220
|
August 27, 2024
|
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AWH reaction coordinate
|
|
2
|
685
|
February 14, 2024
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|
AWH very large free energy barriers
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|
13
|
471
|
December 18, 2023
|
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How to set awh1-dim1-diffusion and awh1-error-init properly
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|
4
|
409
|
December 12, 2023
|
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PMF of a small molecule across a slab that has vapor-liquid interface
|
|
1
|
415
|
August 21, 2023
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AWH assertion failed error
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|
3
|
415
|
July 25, 2023
|
|
AWH and PMF convergence
|
|
10
|
714
|
March 10, 2023
|
|
Transformation pull co-ordinate dihedral maths is odd
|
|
7
|
600
|
February 1, 2023
|
|
Memory issue with 2D AWH and angle
|
|
12
|
532
|
January 10, 2023
|
|
AWH Sampling across periodic boundaries
|
|
3
|
449
|
September 28, 2022
|
|
Convergence for awh
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|
3
|
731
|
June 8, 2022
|
|
Standard error on AWH free energy estimate?
|
|
6
|
636
|
June 7, 2022
|
|
AWH FEP mdp options
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|
5
|
1415
|
September 3, 2021
|