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Incorrect relative solvation free energy values using single topology alchemical transformation
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8
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354
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May 5, 2024
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Simulations with free energy calculations on GPU is several time slower than normal simulations
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6
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1035
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April 26, 2024
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Why is coulomb SR energy different sign using different forcefields?
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13
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595
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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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229
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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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355
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April 2, 2024
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Clustering analysis - Gromacs
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1
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318
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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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314
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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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323
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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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398
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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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2993
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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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322
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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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366
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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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317
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October 31, 2023
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Alchemical calculations on GPU
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5
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419
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October 18, 2023
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Alchemical FEP and NBFIX
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3
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280
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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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301
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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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363
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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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340
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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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1034
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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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2168
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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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306
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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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2280
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June 3, 2023
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Umbrella sampling - WHAM analysis
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0
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959
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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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514
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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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382
|
April 7, 2023
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How do solvation free energy calculation work?
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2
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494
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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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277
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March 20, 2023
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Error triggered by the use of couple-intramol=no
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1
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715
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December 9, 2022
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Free energy perturbation for part of a molecule
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2
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853
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November 17, 2022
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Issue with lambda = 1 during free energy calculations
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5
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840
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October 25, 2022
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