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Mismatch Between Pull-Distance reported while TPR Generation and gmx distance Calculation
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1
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19
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April 1, 2025
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Umbrella sampling of drug over whole membrane
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6
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592
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March 26, 2025
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Removing certain windows from Umbrella Sampling changes PMF curve
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1
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822
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February 8, 2025
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Unfolding a 574 aa protein
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0
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34
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February 3, 2025
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Umbrella sampling - what values of force constant and velocity should I use?
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18
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208
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December 18, 2024
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Pull-force error
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5
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30
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November 15, 2024
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Gromacs umbrella sampling error for pull force calculation
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4
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69
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October 30, 2024
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Umbrella Sampling Histogram wrong window distance
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3
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93
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September 11, 2024
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Umbrella sampling position restraining force
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2
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61
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September 9, 2024
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Error while running a pull in umbrella sampling
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6
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47
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August 20, 2024
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Question about absolute reference point/warning for pulling a protein between solvents
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0
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69
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July 14, 2024
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Problems in PMF curve of AquaporinZ after umbrella sampling
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18
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419
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July 1, 2024
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Pull Code for Umbrella Sampling: Choosing atom as group
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3
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425
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June 24, 2024
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Distance restraint on the center of mass distance between 2 monomers in my dimer
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0
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58
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April 25, 2024
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Reorientation of glycoprotein for umbrella sampling and where the imaginary spring is attached
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3
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176
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April 23, 2024
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Strange PMF profile after umbrella sampling of the peptide pulling
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7
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600
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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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190
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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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322
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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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367
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January 5, 2024
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Pulling not run
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3
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210
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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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331
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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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218
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October 16, 2023
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Question from umbrella sampling
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6
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954
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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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298
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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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730
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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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382
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August 21, 2023
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Calculate diffusion coefficients for umbrella sampling
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3
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785
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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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913
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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
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445
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April 6, 2023
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Protein-ligand umbrella sampling binding affinity not matching experimental values
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3
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1249
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February 16, 2023
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