Command files needed to install LigParGen locally
☆17Nov 28, 2017Updated 8 years ago
Alternatives and similar repositories for LigParGen-CommandFiles
Users that are interested in LigParGen-CommandFiles are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆86Dec 18, 2024Updated last year
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Oct 5, 2017Updated 9 years ago
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated 2 years ago
- This software package simulates the reduction of graphene oxide and calculates the optical response of the generated sp2 domains☆11Dec 22, 2016Updated 9 years ago
- A repository for tutorials and FAQ's about LigParGen☆25Aug 12, 2018Updated 8 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 5 years ago
- A tool to draw Graphene Oxide 3D chemical structures. (Python 2.7)☆11Nov 27, 2017Updated 8 years ago
- Clustering tool for biomolecular structural ensembles and data in general.☆10Aug 24, 2020Updated 6 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆24Jan 16, 2015Updated 11 years ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 years ago
- USER-MESO package for LAMMPS☆13Oct 9, 2016Updated 10 years ago
- Generation, analysis and visualization of reticular ornaments using Gavrog, now coming to a browser near you. Demo at http://gavrog.org/w…☆11Mar 4, 2023Updated 3 years ago
- ☆14Jul 7, 2025Updated last year
- A library to align rigid molecules and clusters☆13Oct 16, 2026Updated 2 weeks ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- LigParGen package version☆14Aug 20, 2026Updated 2 months ago
- ☆16Dec 24, 2016Updated 9 years ago
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆28Sep 24, 2026Updated last month
- A versatile and interactive package for solving crystal structures from powder diffraction data☆14Oct 2, 2026Updated last month
- Gromacs to Lammps simulation converter☆95Dec 9, 2023Updated 2 years ago
- ☆10Jul 11, 2021Updated 5 years ago
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Jan 26, 2022Updated 4 years ago
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆18Oct 8, 2026Updated 3 weeks ago
- ☆13Jul 13, 2019Updated 7 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- ☆11Aug 30, 2020Updated 6 years ago
- Package for creating and optimizing lattice matched and domain matched epitaxial interfaces.☆12Jan 6, 2025Updated last year
- Jupyter Notebook showing how to plot FES, histograms and time-series data using Matplotlib.☆13Dec 21, 2020Updated 5 years ago
- ☆14Jun 4, 2024Updated 2 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Oct 9, 2026Updated 3 weeks ago
- A tool to create molecule structures from topology information (GROMACS-only)☆11Feb 23, 2026Updated 8 months ago
- Topological analysis for Li local space, site, pathway in crystal structures☆15Jan 21, 2020Updated 6 years ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13May 22, 2013Updated 13 years ago
- Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.☆39Nov 2, 2022Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- 针对开源模拟软件Lammps导出的数据文件,个人采用Python脚本进行数据处理并科研绘图,并取得相关的论文成果。☆51Jun 9, 2021Updated 5 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆81May 28, 2026Updated 5 months ago
- Python package for modelling enzyme reactions using Monte carlo sampling from parameter distributions☆33Jul 15, 2025Updated last year
- ☆32Jul 8, 2026Updated 3 months ago
- Project to convert PDF files to Text files using google OCR☆13May 6, 2024Updated 2 years ago
- interactive SDF Viewer presented originally at the RDKit UGM 2014☆21Jun 23, 2017Updated 9 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆47May 3, 2021Updated 5 years ago