GitHub topics: mmpbsa

gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.

Language: Python - Size: 330 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 265 - Forks: 74

Some code to extract data from Amber 15 MMGBSA.py output

Language: Python - Size: 1000 KB - Last synced at: about 1 month ago - Pushed at: about 4 years ago - Stars: 4 - Forks: 4

xBFreE is a powerful and versatile tool for computing the Binding Free Energies using a variety of methods across popular Molecular Dynamics programs

Language: Python - Size: 32.9 MB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0

Computational Chemistry Workflows

Language: Python - Size: 243 MB - Last synced at: about 2 years ago - Pushed at: about 3 years ago - Stars: 44 - Forks: 3

Size: 10.3 MB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0

A linechart scripts only applied to xlsx

Language: Python - Size: 67.4 KB - Last synced at: about 1 month ago - Pushed at: over 4 years ago - Stars: 1 - Forks: 0

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