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Incorrect relative solvation free energy values using single topology alchemical transformation
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0
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19
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April 11, 2024
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Why is coulomb SR energy different sign using different forcefields?
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13
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142
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April 11, 2024
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Dummy Alchemical Ions in Gromacs
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0
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40
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April 2, 2024
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MMPBSA value is a possitive
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4
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73
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April 2, 2024
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Problems in PMF curve of AquaporinZ after umbrella sampling
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7
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54
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March 30, 2024
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TI - Free Energy - couple-intramol=no
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33
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1708
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March 22, 2024
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Clustering analysis - Gromacs
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1
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86
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March 5, 2024
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Implausible values in free energy calculations
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4
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184
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February 16, 2024
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Request for Free Energy Integration Files Using Dummy Atoms
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3
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134
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February 3, 2024
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Position restraints and barostat in alchemical free energy double-system/single-box setup
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2
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100
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January 23, 2024
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How to Calculate the linear interaction energy
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17
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2332
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January 20, 2024
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How to calculate the free energy of different conformations of protein using mmpbsa
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0
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156
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December 30, 2023
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AWH very large free energy barriers
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13
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221
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December 18, 2023
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Free energy on GPU only
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2
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196
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October 31, 2023
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Alchemical calculations on GPU
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5
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267
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October 18, 2023
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Alchemical FEP and NBFIX
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3
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205
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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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180
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October 13, 2023
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What is the standard state of free energy calculations on GROMACS?
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3
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248
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September 18, 2023
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Relaxing a harmonic restraint using restraint-lambda
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0
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231
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August 22, 2023
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Scaling position restraints with restraint-lambdas
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9
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828
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July 25, 2023
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Free energy landscape calculation using gmx sham module
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2
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1713
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July 18, 2023
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GPU and perturbed non-bonded forces
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3
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235
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June 22, 2023
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Non equilibrium alchemical transformations - Creation - couple-intramol=no
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4
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2054
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June 3, 2023
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Umbrella sampling - WHAM analysis
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0
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639
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April 13, 2023
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What is the epsilon value for softcore LJ when C6 or C12 is zero?
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10
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377
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April 13, 2023
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Post-doc position open for one year in my lab in Nantes, France
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0
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318
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April 7, 2023
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How do solvation free energy calculation work?
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2
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370
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March 22, 2023
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Running AWH with polymer end to end distance as the reaction coordinate
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1
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227
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March 20, 2023
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Simulations with free energy calculations on GPU is several time slower than normal simulations
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4
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820
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January 2, 2023
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Error triggered by the use of couple-intramol=no
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1
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517
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December 9, 2022
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