hidt4 / python-compchem-book
『Pythonで動かしてはじめる量子化学計算』(コロナ社,2024)
☆13Updated 11 months ago
Alternatives and similar repositories for python-compchem-book:
Users that are interested in python-compchem-book are comparing it to the libraries listed below
- 「機械学習による分子最適化」のサポートページ☆12Updated last year
- Dashboard for LLM Drug Discovery Challenge.☆13Updated last year
- A Python implementation of the direct MaxFlux method for transition state search☆29Updated 8 months ago
- 分子動力学法ステップ・バイ・ステップ☆15Updated 5 years ago
- ☆23Updated 4 months ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆11Updated 2 months ago
- A Python package for data-mining the QM9 dataset☆17Updated last month
- 分子シミュレーションの理論や関連するトピックをまとめたノート☆25Updated last year
- PaCS-Toolkit: Optimized software utilities for PaCS-MD and following analysis☆18Updated last month
- ☆11Updated 7 months ago
- ☆17Updated 3 weeks ago
- ☆26Updated last year
- Python program for modelling and simulating polymers.☆35Updated this week
- ☆37Updated 2 weeks ago
- rule-based virtual polymer library generator☆36Updated 3 months ago
- ☆19Updated last year
- Tree Search Molecular Dynamics Simulation☆10Updated 5 years ago
- MMGX: Multiple Molecular Graph eXplainable Discovery☆18Updated last year
- Repository for MD methods and analysis from submitted or published work☆17Updated last year
- Robust Equilibration Detection☆21Updated last week
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 5 months ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 5 years ago
- ☆29Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆10Updated 4 months ago
- A tutorials suite for BioSimSpace.☆25Updated last week
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆31Updated 2 weeks ago
- Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters☆14Updated last year
- Examples of applications of pymbar to various problems in simulation and experiment☆21Updated 10 years ago
- MDToolbox.jl: A Julia package for molecular dynamics trajectories analysis and modeling of biomolecules☆21Updated last month