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Scaling position restraints with restraint-lambdas
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5
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40
|
January 17, 2022
|
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How to Calculate the linear interaction energy
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16
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51
|
January 7, 2022
|
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Non equilibrium alchemical transformations - Creation - couple-intramol=no
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1
|
105
|
December 27, 2021
|
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Free energy calculation at lambda=1 vs regular MD give different RDFs
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3
|
53
|
December 11, 2021
|
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Test FEP output file
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1
|
34
|
December 9, 2021
|
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Calculate the solvation free energy
|
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1
|
30
|
November 17, 2021
|
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Fast pulling ligand method for free energy
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1
|
33
|
November 9, 2021
|
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Fast pulling ligand
|
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1
|
30
|
November 9, 2021
|
|
Simulations with free energy calculations on GPU is several time slower than normal simulations
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2
|
63
|
November 4, 2021
|
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Free energy landscape calculation using gmx sham module
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0
|
132
|
October 20, 2021
|
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Free energy calc gives "WARNING: Some of these results violate the Second Law of Thermodynamics"
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4
|
103
|
September 17, 2021
|
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AWH FEP mdp options
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5
|
318
|
September 3, 2021
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Segmentation fault on NVT, free energy calculation
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4
|
75
|
August 19, 2021
|
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gmx_MMPBSA: a new tool aiming to perform end-state free energy calculations with GROMACS files
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0
|
324
|
June 10, 2021
|
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Negative information entropy in free energy calculations
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0
|
83
|
June 4, 2021
|
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Free energy perturbation - mdp parameters
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2
|
211
|
May 2, 2021
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Dt in free energy perturbation calculations
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2
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113
|
April 1, 2021
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