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Top 4 gromacs open source projects

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

✭ 79

python shell gromacs ambertools mmgbsa mmpbsa gmx energy-calculations gmx-mmpbsa gmx-mmgbsa

The source of the votca-csg and xtp packages

✭ 28

C++JetBrains MPS Objective-C++shell CMake python molecular-dynamics coarse-grained-molecular-dynamics gromacs multiscale-simulation coarse-graining votca gw-bse excited-states charge-transport

Quickly generate, start and analyze benchmarks for molecular dynamics simulations.

✭ 64

python shell Makefile cli benchmark simulation molecular-dynamics computational-chemistry high-performance-computing namd gromacs

Software Suite for Advanced General Ensemble Simulations

✭ 72

C++CMake python shell lammps gromacs enhanced-sampling qbox collective-variables hoomd-blue scientific-machine-learning miccom

1-4 of 4 gromacs projects