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Reorientation of glycoprotein for umbrella sampling and where the imaginary spring is attached
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2
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41
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April 13, 2024
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Problems in PMF curve of AquaporinZ after umbrella sampling
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7
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57
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March 30, 2024
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Strange PMF profile after umbrella sampling of the peptide pulling
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7
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251
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March 5, 2024
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Hwo to Pull Peptide from the Middle?
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1
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101
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February 15, 2024
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Pulling simulation for two particles
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2
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157
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January 15, 2024
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How do you determine the Pull Direction for a GROMACS umbrella sampling simulation to generate the m
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2
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174
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January 5, 2024
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Umbrella sampling of drug over whole membrane
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5
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234
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December 30, 2023
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Pulling not run
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3
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147
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December 20, 2023
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Using gmx_wham for analysis of NAMD-generated umbrella-sampling
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3
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191
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November 15, 2023
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Umbrella sampling: starting frame high distance
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0
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154
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October 16, 2023
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Question from umbrella sampling
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6
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512
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October 16, 2023
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How to interpert PMF graph in umbrella sampling?
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0
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181
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October 13, 2023
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How can I pull 1 out of several molecules towards bilayer center
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13
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360
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September 29, 2023
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PMF of a small molecule across a slab that has vapor-liquid interface
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1
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257
|
August 21, 2023
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Pull Code for Umbrella Sampling: Choosing atom as group
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1
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300
|
August 9, 2023
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Calculate diffusion coefficients for umbrella sampling
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3
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566
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July 27, 2023
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Constraining two water droplets at constant distance between their COMs using pull code
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33
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701
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May 9, 2023
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Finding the center of mass coordinates of a protein!
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0
|
342
|
April 6, 2023
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Protein-ligand umbrella sampling binding affinity not matching experimental values
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3
|
853
|
February 16, 2023
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Histogram/PMF
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0
|
263
|
January 16, 2023
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Umbrella sampling of membrane proteins
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0
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207
|
January 12, 2023
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Choosing reaction coordinate in steered MD simulation to be a point in space
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2
|
307
|
November 4, 2022
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Umbrella sampling grompp.cpp error
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2
|
559
|
September 29, 2022
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Plot profile.xvg
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1
|
479
|
September 21, 2022
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Unreasonable umbrella potential plot
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2
|
827
|
July 5, 2022
|
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Defining mass center of a pull group
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2
|
419
|
April 21, 2022
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Steered MD of protein-protein
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|
2
|
420
|
April 16, 2022
|
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Removing certain windows from Umbrella Sampling changes PMF curve
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0
|
662
|
November 24, 2021
|
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Umbrella sampling box size error
|
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1
|
392
|
October 18, 2021
|
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Pull code for umbrella sampling
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0
|
450
|
July 23, 2021
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