|
Updating diffusion constant midway through the simulation run
|
|
2
|
14
|
December 5, 2025
|
|
AWH multiple .xvg files analysis
|
|
1
|
37
|
June 5, 2025
|
|
Awh friction tensor and friction metric relation with two reaction coordinates
|
|
3
|
47
|
April 9, 2025
|
|
AWH Error During Ligand-Membrane Pulling in Z-direction
|
|
1
|
35
|
April 4, 2025
|
|
Estimating diffusion constant for AWH simulation
|
|
1
|
84
|
January 28, 2025
|
|
Analysis of AWH simulations
|
|
2
|
163
|
November 18, 2024
|
|
Advice needed: AWH and Pull code debugging
|
|
9
|
261
|
September 24, 2024
|
|
AWH Sampling
|
|
2
|
103
|
September 16, 2024
|
|
Combined analysis of independent AWH runs
|
|
6
|
98
|
September 11, 2024
|
|
Multi-walker awh simulation using one gpu
|
|
2
|
175
|
August 27, 2024
|
|
AWH reaction coordinate
|
|
2
|
657
|
February 14, 2024
|
|
Using AWH for bilayer permeability
|
|
15
|
1103
|
December 21, 2023
|
|
AWH very large free energy barriers
|
|
13
|
412
|
December 18, 2023
|
|
How to set awh1-dim1-diffusion and awh1-error-init properly
|
|
4
|
370
|
December 12, 2023
|
|
PMF of a small molecule across a slab that has vapor-liquid interface
|
|
1
|
398
|
August 21, 2023
|
|
AWH assertion failed error
|
|
3
|
393
|
July 25, 2023
|
|
AWH and PMF convergence
|
|
10
|
682
|
March 10, 2023
|
|
Transformation pull co-ordinate dihedral maths is odd
|
|
7
|
554
|
February 1, 2023
|
|
Memory issue with 2D AWH and angle
|
|
12
|
479
|
January 10, 2023
|
|
AWH Sampling across periodic boundaries
|
|
3
|
409
|
September 28, 2022
|
|
Convergence for awh
|
|
3
|
693
|
June 8, 2022
|
|
Standard error on AWH free energy estimate?
|
|
6
|
591
|
June 7, 2022
|
|
AWH FEP mdp options
|
|
5
|
1389
|
September 3, 2021
|
|
AWH with user data
|
|
1
|
670
|
August 17, 2021
|
|
AWH and pull code
|
|
2
|
759
|
August 17, 2021
|
|
AWH accelerated sampling
|
|
6
|
1287
|
August 17, 2021
|
|
Multidimensional AWH
|
|
4
|
1077
|
August 17, 2021
|
|
COM pull force and AWH
|
|
7
|
613
|
June 14, 2021
|