Becksteinlab
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4
repositories owned by
Becksteinlab
GromacsWrapper
172
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GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
MDPOW
26
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11
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Calculation of water/solvent partition coefficients with Gromacs.
propkatraj
27
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7
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pKa estimates for proteins using an ensemble approach
PSAnalysisTutorial
16
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5
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Examples and data for performing path similarity analysis (PSA).