gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
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Updated
May 1, 2024 - Python
gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
Collective variables library for molecular simulation and analysis programs
GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2023 supported).
OFFICIAL: AnteChamber PYthon Parser interfacE
a python package for the interfacial analysis of molecular simulations
The source of the votca-csg and xtp packages
Software Suite for Advanced General Ensemble Simulations
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
Full automation of relative protein-ligand binding free energy calculations in GROMACS
Generate coarse-grained molecular dynamics models from atomistic trajectories.
Force Distribution Analysis (FDA) for GROMACS
Fork of library used in reading xtc files from GROMACS simulations
Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)
Calculation of water/solvent partition coefficients with Gromacs.
To analyze fluctuations in DNA or RNA structures in molecular dynamics trajectories.
Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization
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