14 results found Sort:

Valdes-Tresanco-MS
gmx_MMPBSA Valdes-Tresanco-MS
66
229
gpl-3.0
9
gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
gmx mmgbsa mmpbsa gromacs ambertools gmx-mmgbsa gmx-mmpbsa energy-calculations
Created 2020-09-13
2,151 commits to master branch, last one about a month ago
Colvars
colvars Colvars
57
212
lgpl-3.0
19
Collective variables library for molecular simulation and analysis programs
vmd namd lammps gromacs tinkerhp simulation free-energy enhanced-sampling molecular-dynamics collective-variables
Created 2013-05-23
4,297 commits to master branch, last one 17 hours ago
alanwilter
acpype alanwilter
48
206
gpl-3.0
8
OFFICIAL: AnteChamber PYthon Parser interfacE
cns xplor charmm ambermd gromacs python3 ambertools topologies
Created 2017-10-20
661 commits to master branch, last one 2 months ago
Becksteinlab
GromacsWrapper Becksteinlab
53
171
gpl-3.0
12
GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
python gromacs science gromacswrapper molecular-dynamics
Created 2010-04-06
1,242 commits to main branch, last one about a month ago
AspirinCode
awesome-AI4MolConformation-MD AspirinCode
12
120
gpl-3.0
4
List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning
gan llm ppi vae flow gnns amber openmm enzymes gromacs transformer force-fields active-learning molecular-dynamics lstm-neural-networks proteinconformations neural-network-potentials
Created 2024-04-10
189 commits to main branch, last one 5 days ago
Jerkwin
gmxtools Jerkwin
45
98
unknown
2
tools for GROMACS
md gromacs simulaton
Created 2019-08-25
139 commits to master branch, last one about a month ago
SSAGESproject
SSAGES SSAGESproject
29
85
gpl-3.0
16
Software Suite for Advanced General Ensemble Simulations
qbox lammps miccom gromacs hoomd-blue enhanced-sampling collective-variables scientific-machine-learning
Created 2016-09-30
1,435 commits to release-0.9 branch, last one 3 years ago
Marcello-Sega
pytim Marcello-Sega
34
79
gpl-3.0
8
a python package for the interfacial analysis of molecular simulations
namd sasa charmm lammps mdtraj openmm python gromacs interfaces mdanalysis simulations data-analysis willard-chandler interfacial-atoms molecular-dynamics scientific-computing molecular-simulations
Created 2017-02-23
555 commits to master branch, last one 2 months ago
bio-phys
MDBenchmark bio-phys
17
76
other
5
Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
cli namd python gromacs benchmark simulation molecular-dynamics computational-chemistry high-performance-computing
Created 2017-11-29
600 commits to develop branch, last one 2 months ago
openforcefield
openff-interchange openforcefield
23
71
mit
21
A project (and object) for storing, manipulating, and converting molecular mechanics data.
amber lammps openmm gromacs forcefield interoperability molecular-simulation
Created 2020-05-15
3,438 commits to main branch, last one 2 days ago
hernanchavezthielemann
GRO2LAM hernanchavezthielemann
18
69
mit
6
Gromacs to Lammps simulation converter
gui lammps gromacs solvated converter lammps-script-creator
Created 2018-04-19
489 commits to 27ene19 branch, last one 11 months ago
jag1g13
pycgtool jag1g13
11
60
gpl-3.0
10
Generate coarse-grained molecular dynamics models from atomistic trajectories.
python gromacs science molecular-dynamics computational-chemistry coarse-grained-molecular-dynamics
Created 2016-02-16
476 commits to main branch, last one 2 years ago
GMPavanLab
Swarm-CG GMPavanLab
10
43
mit
7
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
gromacs cg-model swarm-cg bonded-terms optimization coarse-grained coarse-graining bonded-parameters molecular-dynamics molecular-modeling optimization-tools
Created 2020-06-09
111 commits to develop branch, last one 3 years ago
bioinfkaustin
gromacs-on-colab bioinfkaustin
6
27
agpl-3.0
1
Google Colab notebooks for running molecular dynamics simulations with GROMACS
gromacs charmm-gui colab-notebook molecular-dynamics
Created 2023-03-09
24 commits to main branch, last one about a year ago