|
[umbrella sampling] Can I use "pull_coord1_geometry = direction" for complexes with cyclodextrins?
|
|
1
|
20
|
March 9, 2026
|
|
Velocity generation for each window in umbrella sampling simulations
|
|
2
|
28
|
March 7, 2026
|
|
[Errors] Problems during Umbrella Sampling
|
|
1
|
51
|
February 4, 2026
|
|
Umbrella sampling for a protien ligand system
|
|
1
|
44
|
January 29, 2026
|
|
UMBRELLA SAMPILNG pull reference
|
|
1
|
61
|
November 19, 2025
|
|
Umbrella Sampling: Dimension of Reaction Coordinate
|
|
1
|
64
|
October 29, 2025
|
|
Problem in the umbrella histrograms
|
|
5
|
140
|
September 17, 2025
|
|
Query about pullf.xvg plot
|
|
4
|
108
|
July 23, 2025
|
|
Using minimum distance for umbrella sampling
|
|
11
|
242
|
June 5, 2025
|
|
Mismatch Between Pull-Distance reported while TPR Generation and gmx distance Calculation
|
|
1
|
53
|
April 1, 2025
|
|
Umbrella sampling of drug over whole membrane
|
|
6
|
781
|
March 26, 2025
|
|
Removing certain windows from Umbrella Sampling changes PMF curve
|
|
1
|
892
|
February 8, 2025
|
|
Unfolding a 574 aa protein
|
|
0
|
65
|
February 3, 2025
|
|
Umbrella sampling - what values of force constant and velocity should I use?
|
|
18
|
713
|
December 18, 2024
|
|
Pull-force error
|
|
5
|
79
|
November 15, 2024
|
|
Gromacs umbrella sampling error for pull force calculation
|
|
4
|
146
|
October 30, 2024
|
|
Umbrella Sampling Histogram wrong window distance
|
|
3
|
248
|
September 11, 2024
|
|
Umbrella sampling position restraining force
|
|
2
|
128
|
September 9, 2024
|
|
Error while running a pull in umbrella sampling
|
|
6
|
109
|
August 20, 2024
|
|
Question about absolute reference point/warning for pulling a protein between solvents
|
|
0
|
104
|
July 14, 2024
|
|
Problems in PMF curve of AquaporinZ after umbrella sampling
|
|
18
|
575
|
July 1, 2024
|
|
Pull Code for Umbrella Sampling: Choosing atom as group
|
|
3
|
462
|
June 24, 2024
|
|
Distance restraint on the center of mass distance between 2 monomers in my dimer
|
|
0
|
71
|
April 25, 2024
|
|
Reorientation of glycoprotein for umbrella sampling and where the imaginary spring is attached
|
|
3
|
243
|
April 23, 2024
|
|
Strange PMF profile after umbrella sampling of the peptide pulling
|
|
7
|
747
|
March 5, 2024
|
|
Hwo to Pull Peptide from the Middle?
|
|
1
|
221
|
February 15, 2024
|
|
Pulling simulation for two particles
|
|
2
|
371
|
January 15, 2024
|
|
How do you determine the Pull Direction for a GROMACS umbrella sampling simulation to generate the m
|
|
2
|
532
|
January 5, 2024
|
|
Pulling not run
|
|
3
|
241
|
December 20, 2023
|
|
Using gmx_wham for analysis of NAMD-generated umbrella-sampling
|
|
3
|
419
|
November 15, 2023
|