Topic: "gromacs"
Valdes-Tresanco-MS/gmx_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: 5 days ago - Pushed at: 5 days ago - Stars: 256 - Forks: 72
alanwilter/acpype
OFFICIAL: AnteChamber PYthon Parser interfacE
Language: Python - Size: 288 MB - Last synced at: 10 days ago - Pushed at: 4 months ago - Stars: 227 - Forks: 53
Colvars/colvars
Collective variables library for molecular simulation and analysis programs
Language: C++ - Size: 42.6 MB - Last synced at: 1 day ago - Pushed at: 2 days ago - Stars: 223 - Forks: 58
AspirinCode/awesome-AI4MolConformation-MD
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
Size: 4.24 MB - Last synced at: 2 days ago - Pushed at: 2 days ago - Stars: 206 - Forks: 19
Becksteinlab/GromacsWrapper
GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
Language: Python - Size: 11.9 MB - Last synced at: 8 days ago - Pushed at: 8 months ago - Stars: 176 - Forks: 54
Jerkwin/gmxtools
tools for GROMACS
Language: HTML - Size: 50.5 MB - Last synced at: 7 days ago - Pushed at: 25 days ago - Stars: 111 - Forks: 52
Marcello-Sega/pytim
a python package for the interfacial analysis of molecular simulations
Language: Python - Size: 206 MB - Last synced at: 7 days ago - Pushed at: about 1 month ago - Stars: 86 - Forks: 36
bio-phys/MDBenchmark
Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
Language: Python - Size: 1.29 MB - Last synced at: 12 days ago - Pushed at: 9 months ago - Stars: 80 - Forks: 17
SSAGESproject/SSAGES
Software Suite for Advanced General Ensemble Simulations
Language: C++ - Size: 67.6 MB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 76 - Forks: 28
openforcefield/openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Language: Python - Size: 6.45 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 75 - Forks: 25
jag1g13/pycgtool
Generate coarse-grained molecular dynamics models from atomistic trajectories.
Language: Python - Size: 6.39 MB - Last synced at: about 1 month ago - Pushed at: over 2 years ago - Stars: 63 - Forks: 12
ci-lab-cz/streamd
Fully automated high-throughput MD pipeline
Language: Python - Size: 6.24 MB - Last synced at: 7 days ago - Pushed at: 19 days ago - Stars: 60 - Forks: 16
hernanchavezthielemann/GRO2LAM
Gromacs to Lammps simulation converter
Language: Python - Size: 2.55 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 58 - Forks: 18
votca/votca
The source of the votca-csg and xtp packages
Language: C++ - Size: 124 MB - Last synced at: 8 days ago - Pushed at: about 1 month ago - Stars: 48 - Forks: 29
GMPavanLab/Swarm-CG
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
Language: Python - Size: 32.1 MB - Last synced at: 25 days ago - Pushed at: 10 months ago - Stars: 45 - Forks: 12
protocaller/ProtoCaller
Full automation of relative protein-ligand binding free energy calculations in GROMACS
Language: Python - Size: 41.9 MB - Last synced at: over 1 year ago - Pushed at: about 4 years ago - Stars: 43 - Forks: 16
liyigerry/gmx
molecular dynamics simulation and analysis. 分子动力学模拟和分析。
Language: Jupyter Notebook - Size: 28.6 MB - Last synced at: about 2 months ago - Pushed at: over 5 years ago - Stars: 39 - Forks: 9
LABIOQUIM/visualdynamics
Web Platform made with Python and NextJS for automating GROMACS simulations
Language: TypeScript - Size: 155 MB - Last synced at: about 2 months ago - Pushed at: 7 months ago - Stars: 32 - Forks: 5
leelasd/OPLSAA-DB
Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Gromacs, NAMD, CHARMM, LAMMPS, TINKER, CNS/X-PLOR, Q, DESMOND, BOSS and MCPRO.
Size: 7.28 MB - Last synced at: about 1 year ago - Pushed at: almost 7 years ago - Stars: 31 - Forks: 7
HITS-MBM/gromacs-fda
Force Distribution Analysis (FDA) for GROMACS
Language: C++ - Size: 210 MB - Last synced at: 12 months ago - Pushed at: 12 months ago - Stars: 28 - Forks: 11
Becksteinlab/MDPOW
Calculation of water/solvent partition coefficients with Gromacs.
Language: Python - Size: 739 MB - Last synced at: 12 days ago - Pushed at: 8 months ago - Stars: 26 - Forks: 9
rjdkmr/do_x3dna
To analyze fluctuations in DNA or RNA structures in molecular dynamics trajectories.
Language: Python - Size: 129 MB - Last synced at: 15 days ago - Pushed at: about 2 months ago - Stars: 25 - Forks: 12
owenvickery/cg2at
Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)
Language: Python - Size: 178 MB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 24 - Forks: 10
simongravelle/nmrformd
NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.
Language: Python - Size: 309 MB - Last synced at: 29 days ago - Pushed at: 29 days ago - Stars: 23 - Forks: 4
simongravelle/PEGgenerator
Generate PEG topology for GROMACS and LAMMPS
Language: Jupyter Notebook - Size: 511 KB - Last synced at: about 1 month ago - Pushed at: 10 months ago - Stars: 21 - Forks: 6
N720720/lindemann
lindemann is a python package to calculate the Lindemann index of a lammps trajectory
Language: Python - Size: 20.5 MB - Last synced at: 9 days ago - Pushed at: 12 months ago - Stars: 21 - Forks: 6
Zuttergutao/GMXAnalysis
For the purpose of post progressing of MD carried by gromacs
Language: Jupyter Notebook - Size: 37.5 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 20 - Forks: 5
simongravelle/gromacs-input-files
GROMACS input files
Size: 16.7 MB - Last synced at: 3 months ago - Pushed at: about 2 years ago - Stars: 18 - Forks: 8
m3g/ComplexMixtures.jl
Package to perform minimum-distance distribution analyses of complex solute-solvent interactions
Language: Julia - Size: 59.5 MB - Last synced at: 8 days ago - Pushed at: about 1 month ago - Stars: 17 - Forks: 3
Kitaolab/PaCS-Toolkit
PaCS-Toolkit: Optimized software utilities for PaCS-MD and following analysis
Language: Python - Size: 1.68 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 17 - Forks: 4
HECBioSim/Longbow
Longbow is a tool for automating simulations on a remote HPC machine. Longbow is designed to mimic the normal way an application is run locally but allows simulations to be sent to powerful machines.
Language: Python - Size: 7.99 MB - Last synced at: 15 days ago - Pushed at: 3 months ago - Stars: 17 - Forks: 3
MDAnalysis/pytng
Python bindings for TNG file format
Language: C - Size: 17.4 MB - Last synced at: 7 days ago - Pushed at: 7 months ago - Stars: 13 - Forks: 5
wesbarnett/libgmxfort 📦
Modern Fortran toolkit for analyzing GROMACS simulations
Language: Fortran - Size: 5.43 MB - Last synced at: about 1 year ago - Pushed at: over 4 years ago - Stars: 12 - Forks: 11
wesbarnett/libxdrfile 📦
Fork of library used in reading xtc files from GROMACS simulations
Language: C - Size: 53.7 KB - Last synced at: about 1 year ago - Pushed at: about 8 years ago - Stars: 12 - Forks: 12
graeter-group/kimmdy
Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)
Language: Python - Size: 51.9 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 11 - Forks: 3
gromacstutorials/gromacstutorials.github.io
Repository of the gromacstutorials webpage
Size: 155 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 11 - Forks: 1
wehs7661/enhanced_sampling_tutorials
A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling methods using GROMACS
Language: Jupyter Notebook - Size: 4.93 MB - Last synced at: 7 months ago - Pushed at: 8 months ago - Stars: 11 - Forks: 2
theavey/ParaTemp
A package for molecular dynamics analysis and parallel tempering in GROMACS
Language: Python - Size: 1.19 MB - Last synced at: about 1 year ago - Pushed at: about 4 years ago - Stars: 11 - Forks: 4
sbrodehl/MD-AlanineDipeptide
Molecular Dynamics Simulation of Alanine Dipeptide and Dihedral Angle Analysis
Language: Python - Size: 3.6 MB - Last synced at: over 1 year ago - Pushed at: over 4 years ago - Stars: 10 - Forks: 0
ajaymur91/CLIPS
Fast estimation of ion-pairing for screening electrolytes
Language: Shell - Size: 17.8 MB - Last synced at: about 2 years ago - Pushed at: almost 3 years ago - Stars: 9 - Forks: 0
wesbarnett/libgmxcpp 📦
C++ toolkit for use in reading in and analyzing Gromacs files
Language: C++ - Size: 14.9 MB - Last synced at: about 1 year ago - Pushed at: over 4 years ago - Stars: 9 - Forks: 5
Becksteinlab/AdKGromacsTutorial
Basic tutorial for running and analyzing a Gromacs MD simulation of AdK
Language: Shell - Size: 22 MB - Last synced at: about 1 month ago - Pushed at: almost 7 years ago - Stars: 9 - Forks: 7
simongravelle/publication-data
Data and scripts from recent publications
Language: Jupyter Notebook - Size: 102 MB - Last synced at: about 1 month ago - Pushed at: 2 months ago - Stars: 8 - Forks: 0
paulshamrat/ColabMDA
User friendly molecular dynamics simulation combining GROMACS and Google Colab: A complete guide
Language: Jupyter Notebook - Size: 112 MB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 8 - Forks: 3
kimjc95/addNewResidue.py
This code adds custom-made amino acids to the GROMACS forcefield directory.
Language: Python - Size: 2.79 MB - Last synced at: 10 months ago - Pushed at: 10 months ago - Stars: 8 - Forks: 2
bioinfkaustin/gromacs-on-colab
Google Colab notebooks for running molecular dynamics simulations with GROMACS
Language: Jupyter Notebook - Size: 25.4 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 8 - Forks: 3
wehs7661/REMD_analysis
A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations
Language: Python - Size: 11.4 MB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 8 - Forks: 5
Erastova-group/ClayCode
automate the setup of atomistic clay models for classical molecular dynamics simulations with GROMACS
Language: Python - Size: 27.9 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 7 - Forks: 2
MDAnalysis/imd-workshop-2024
Materials for the virtual 2024 MDAnalysis IMD streaming workshop.
Language: Jupyter Notebook - Size: 25.5 MB - Last synced at: 5 days ago - Pushed at: 6 months ago - Stars: 7 - Forks: 1
ur-whitelab/peptidesim
Automated peptide simulation tool with gromacs, gromacswrapper, plumed
Language: Python - Size: 890 KB - Last synced at: about 2 months ago - Pushed at: almost 4 years ago - Stars: 7 - Forks: 1
dnlbauer/xdrfile
Rust Wrapper around the GROMACS libxdrfile library. A low level api to read and write molecular trajectories in .xtc and .trr format.
Language: Rust - Size: 354 KB - Last synced at: 4 days ago - Pushed at: about 4 years ago - Stars: 7 - Forks: 1
Ajax23/PoreMS
Pore generator for molecular simulations.
Language: Python - Size: 29.5 MB - Last synced at: 29 days ago - Pushed at: 2 months ago - Stars: 6 - Forks: 4
janjoswig/MDParser
Parsers for Molecular Dynamics related file types
Language: Python - Size: 337 KB - Last synced at: about 1 month ago - Pushed at: 3 months ago - Stars: 6 - Forks: 1
simongravelle/gallery
Molecular art
Language: Jupyter Notebook - Size: 114 MB - Last synced at: about 2 months ago - Pushed at: 10 months ago - Stars: 6 - Forks: 0
KesPatil/ALK_files_2021_PNAS
This GitHub repo has folders required for setting up the Molecular Dynamics simulations, Metadynamics simulations, and a description of the post-processing codes that were used in the Patil et. al. PNAS 2021
Language: Jupyter Notebook - Size: 7.84 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 6 - Forks: 3
wesbarnett/dcdfort 📦
Modern Fortran toolkit for reading in and analyzing DCD simulation trajectories output from LAMMPS
Language: Fortran - Size: 50.7 MB - Last synced at: about 1 year ago - Pushed at: over 4 years ago - Stars: 6 - Forks: 5
HITS-MBM/kimmdy
reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)
Language: Python - Size: 4.71 MB - Last synced at: over 1 year ago - Pushed at: over 5 years ago - Stars: 6 - Forks: 3
KomBioMol/gromologist
Package to handle GROMACS topology stuff
Last synced at: almost 2 years ago - Stars: 6 - Forks: 1
Ladme/groan_rs
Gromacs Analysis Library for Rust
Language: Rust - Size: 24.9 MB - Last synced at: 16 days ago - Pushed at: 16 days ago - Stars: 5 - Forks: 0
RNA-FRETools/fretlabel
Nucleic acid fluorescence labeling for all-atom MD simulations
Language: Python - Size: 57 MB - Last synced at: 9 days ago - Pushed at: about 1 month ago - Stars: 5 - Forks: 1
breuerss/gromacs-ui
Language: C++ - Size: 6.59 MB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 5 - Forks: 0
4ndrecarvalho/SILVIA
Modeling the synthesis of SILica materials VIA multiscale computer simulation. (implementation in MARTINI forcefield)
Language: Python - Size: 53.7 KB - Last synced at: 4 months ago - Pushed at: about 3 years ago - Stars: 5 - Forks: 1
jbarnoud/simoji
Run a GROMACS simulation with emojis!
Language: Python - Size: 23.4 KB - Last synced at: 9 days ago - Pushed at: almost 8 years ago - Stars: 5 - Forks: 0
ma3ke/molly
Read xtc files, fast.
Language: Rust - Size: 171 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 4 - Forks: 1
rjdkmr/gmx_clusterByFeatures
Features Based Conformational Clustering of MD trajectories. See details at:
Language: C++ - Size: 913 KB - Last synced at: 29 days ago - Pushed at: 3 months ago - Stars: 4 - Forks: 1
avimanyu786/TrajectoryMergeAssist
A GUI utility to simplify extended molecular dynamics simulations on Desmond and GROMACS
Language: Python - Size: 160 KB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 4 - Forks: 1
TING2938/Gmx2020PostAnalysis
provide some trajecctory analysis code for gromacs-202*
Language: C++ - Size: 2.46 MB - Last synced at: about 2 years ago - Pushed at: almost 3 years ago - Stars: 4 - Forks: 1
bharath-raghavan/wf4gmx
Data science workflow to prepare, run and analyze Gromacs MD/MiMiC QMMM simulations.
Language: Python - Size: 145 KB - Last synced at: 7 months ago - Pushed at: almost 3 years ago - Stars: 4 - Forks: 1
ananvodo/Hydrogen-Bond-interaction-calculations-for-Gromacs-MD-simulations
Program to calculate hydrogen bond interactions in MD simulations in Gromacs 5.x or higher, for any system, independent of the Atomistic Force-filed used.
Language: Python - Size: 65.4 KB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 4 - Forks: 5
mb1511/GROMACS
Commands and scripts for MD using GROMACS
Language: Python - Size: 47.9 KB - Last synced at: over 1 year ago - Pushed at: almost 7 years ago - Stars: 4 - Forks: 2
Ladme/gorder
Calculate lipid order parameters from Gromacs simulations
Language: Rust - Size: 333 MB - Last synced at: 2 days ago - Pushed at: 2 days ago - Stars: 3 - Forks: 0
mogura-rs/mogura
A molecular graphic toy visualizer in Rust
Language: Rust - Size: 31.7 MB - Last synced at: 13 days ago - Pushed at: 13 days ago - Stars: 3 - Forks: 0
Ladme/minitpr
Library for Reading Gromacs TPR Files
Language: Rust - Size: 3.39 MB - Last synced at: 17 days ago - Pushed at: 17 days ago - Stars: 3 - Forks: 0
virtualramblas/gromacs_smolagent
An HF's Smolagent to automate molecular dynamics simulations using GROMACS.
Language: Python - Size: 62.5 KB - Last synced at: 18 days ago - Pushed at: 18 days ago - Stars: 3 - Forks: 0
biodasturchi/gmx
🔬 Gromacs yordamida molekular modellashtirish
Language: Shell - Size: 437 MB - Last synced at: 3 months ago - Pushed at: about 2 years ago - Stars: 3 - Forks: 0
brendaferrari/automated-lysozyme-water-forcefields-GROMACS
Script developed to run the commands of the "Lysozyme in Water" tutorial in gromacs in different force fields at once
Language: Shell - Size: 34.2 KB - Last synced at: about 2 months ago - Pushed at: over 2 years ago - Stars: 3 - Forks: 0
nivation/Tutorial4JiaHong
This is a tutorial for performing molecular dynamics simulation
Language: Rich Text Format - Size: 17.4 MB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 3 - Forks: 1
r4dbot/Biomolecular-simulation
Compilations of hands-on project Biomolecular simulations
Language: Python - Size: 139 MB - Last synced at: over 1 year ago - Pushed at: about 4 years ago - Stars: 3 - Forks: 0
katakombi/multinode_sshwrapper
A singularity container demonstrating multi node MPI via SSH wrapper
Language: Shell - Size: 2.62 MB - Last synced at: almost 2 years ago - Pushed at: over 7 years ago - Stars: 3 - Forks: 1
bio-pnpi/gromacs-pyapi
Gromacs Python API bindings for analysis tools
Language: CMake - Size: 70.3 KB - Last synced at: about 2 years ago - Pushed at: about 8 years ago - Stars: 3 - Forks: 0
andthum/transfer_Li
Transfer Li ions from cathode to anode in MD simulations
Language: Shell - Size: 200 KB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 2 - Forks: 0
ravenswing/mdsaps
Molecular Dynamics - Simulation Analysis and Preparation Suite
Language: Python - Size: 1020 KB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 2 - Forks: 0
sivadasetty/containers
singularity definitions of GROMACS
Language: Shell - Size: 19.5 KB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 2 - Forks: 1
abelcarreras/gromorg
A python GROMACS interface for MD simulations of organic molecular crystals
Language: Python - Size: 267 KB - Last synced at: 19 days ago - Pushed at: over 2 years ago - Stars: 2 - Forks: 2
MolSSI/mmic_optim_gmx
Tactic MMIC for energy optimization using gmx
Language: Python - Size: 290 KB - Last synced at: about 1 year ago - Pushed at: over 3 years ago - Stars: 2 - Forks: 2
mecomontes/Pyrazinamidase
A Molecular Dynamics simulation project of pyrazinamidase studying its influence in antibiotic resistance of pyrazinamide. The TIP3P water model as implemented in CHARMM (MacKerell) specifies a 3-site rigid water molecule with charges and Lennard-Jones parameters assigned to each of the 3 atoms. In GROMACS the fix shake command can be used to hold the two O-H bonds and the H-O-H angle rigid. A bond style of harmonic and an angle style of harmonic or charmm should also be used.
Language: Shell - Size: 281 MB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 2 - Forks: 1
brendaferrari/lysozyme-water-gromacs-script
Script developed to run the commands of the "Lysozyme in Water" tutorial in gromacs.
Language: Shell - Size: 30.3 KB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 2 - Forks: 1
pjohansson/grafen
Construct substrates for molecular dynamics simulations.
Language: Rust - Size: 574 KB - Last synced at: 29 days ago - Pushed at: over 4 years ago - Stars: 2 - Forks: 1
suleymanselim/UmbrellaSampling
This repository provide a automated method for Umbrella Sampling simulations to calculate binding energy between receptor and ligand.
Language: Shell - Size: 66.4 KB - Last synced at: over 1 year ago - Pushed at: over 5 years ago - Stars: 2 - Forks: 0
caizkun/gropy
A Python module to manipulate the ".gro" coordinate file of GROMACS
Language: Python - Size: 275 KB - Last synced at: about 2 years ago - Pushed at: over 7 years ago - Stars: 2 - Forks: 1
Edinburgh-Chemistry-Teaching/MD_ResearchTechniques
Materials for the "Introduction to Computational Chemistry Techniques" course at the University of Edinburgh
Language: HTML - Size: 272 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 1 - Forks: 2
NMRDfromMD/nmrdfrommd.github.io
This repository contains the documentation for the NMRDfromMD Python package.
Size: 37.7 MB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 1 - Forks: 0
ibrahim-mohd/Add-NME-ACE-residues-to-protein-terminal-residues
Add NME and ACE chemical groups to protein terminal residues
Language: Python - Size: 42 KB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 1 - Forks: 0
pritampanda15/GROMACS-StepWizard
Calculate exact number of steps for your GROMACS molecular dynamics simulations .mdp files
Language: Python - Size: 5.86 MB - Last synced at: about 4 hours ago - Pushed at: 2 months ago - Stars: 1 - Forks: 0
Stanvk/Widom_Particle_Insertion
A Python Package to perform Widom's Test-Particle method on molecular-dynamics simulation data
Language: Python - Size: 80.1 KB - Last synced at: about 2 months ago - Pushed at: 8 months ago - Stars: 1 - Forks: 0
mckeownish/GRO-Up
Shell script to prepare protein PDBs for GROMACS molecular dynamics simulations, with SLURM script included to run md with hpc
Language: Shell - Size: 162 KB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 1 - Forks: 0
alec-glisman/Polyelectrolyte-Surface-Adsorption
PLUMED-patched GROMACS molecular dynamics simulations repository used for my anti-scaling research project in the Wang Group.
Language: Shell - Size: 234 MB - Last synced at: about 2 months ago - Pushed at: about 1 year ago - Stars: 1 - Forks: 0
Goosang-Yu/gmxpy
Wrapping GROMACS by python script for me
Language: Python - Size: 112 KB - Last synced at: 11 days ago - Pushed at: about 1 year ago - Stars: 1 - Forks: 0
lillux/morphoscanner
A library for the Analysis of Molecular Dynamics Simulations of Self Assembling Peptides. Started during an internship at CNTE, Niguarda Hospital, Milan
Language: Jupyter Notebook - Size: 68.4 MB - Last synced at: over 1 year ago - Pushed at: almost 2 years ago - Stars: 1 - Forks: 0
UCL-CCS/FabMD
FabMD is a FabSim3 plugin for automated LAMMPS-based simulations.
Language: Python - Size: 31.3 MB - Last synced at: about 1 year ago - Pushed at: about 2 years ago - Stars: 1 - Forks: 1
