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Estimating diffusion constant for AWH simulation
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0
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9
|
January 18, 2025
|
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Analysis of AWH simulations
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2
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46
|
November 18, 2024
|
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Advice needed: AWH and Pull code debugging
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9
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121
|
September 24, 2024
|
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AWH Sampling
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2
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58
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September 16, 2024
|
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Combined analysis of independent AWH runs
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6
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43
|
September 11, 2024
|
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Multi-walker awh simulation using one gpu
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2
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77
|
August 27, 2024
|
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AWH reaction coordinate
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2
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622
|
February 14, 2024
|
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Using AWH for bilayer permeability
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15
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888
|
December 21, 2023
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AWH very large free energy barriers
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13
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332
|
December 18, 2023
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How to set awh1-dim1-diffusion and awh1-error-init properly
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4
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296
|
December 12, 2023
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PMF of a small molecule across a slab that has vapor-liquid interface
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1
|
369
|
August 21, 2023
|
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AWH assertion failed error
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3
|
365
|
July 25, 2023
|
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AWH and PMF convergence
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|
10
|
597
|
March 10, 2023
|
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Transformation pull co-ordinate dihedral maths is odd
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7
|
498
|
February 1, 2023
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Memory issue with 2D AWH and angle
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|
12
|
433
|
January 10, 2023
|
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AWH Sampling across periodic boundaries
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|
3
|
386
|
September 28, 2022
|
|
Convergence for awh
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|
3
|
611
|
June 8, 2022
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Standard error on AWH free energy estimate?
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6
|
550
|
June 7, 2022
|
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AWH FEP mdp options
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5
|
1342
|
September 3, 2021
|
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AWH with user data
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|
1
|
653
|
August 17, 2021
|
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AWH and pull code
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|
2
|
730
|
August 17, 2021
|
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AWH accelerated sampling
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6
|
1118
|
August 17, 2021
|
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Multidimensional AWH
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|
4
|
1025
|
August 17, 2021
|
|
COM pull force and AWH
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|
7
|
599
|
June 14, 2021
|