Files main .github doc openmmml models __init__.py mlpotential.py test .gitignore LICENSE README.md setup.pyBreadcrumbs openmm-ml / openmmml/ Directory actions More optionsLatest commit JMorado Update inputDict of MACEForce (#86) c68fcbd· Aug 7, 2024 HistoryHistory...
18 workflow runs Event Status Branch Actor Update inputDict of MACEForce (#86) Documentation website #12: Commit c68fcbd pushed by peastman main August 6, 2024 19:01 1m 14s OpenMM-ML 1.2 Documentation website #11: Release 1.2 published by peastman June 6, 2024 16:49 1m 14s ...
第一个项目设计ML,输入分子指纹和生物活性,输出了一个定量构效关系线性预测模型。第二个项目,也就是动力学项目,没有涉及ML,只不过用python组织了一下,就是个很普通的动力学模拟,输入起始坐标和温度计压力,输出的就是分子轨迹文件dcd 2021-09-22 回复喜欢 ABChemD 作者 随机森林脚本内含两个方法,一个是...
libopenmm8.1 için bağlantılar Ubuntu Kaynakları: Hata Raporları Ubuntu Değişim Günlüğü Telif Hakkı Dosyası openmmKaynak Paketini İndir: [openmm_8.1.1+dfsg-1.dsc] [openmm_8.1.1+dfsg.orig.tar.xz] [openmm_8.1.1+dfsg-1.debian.tar.xz] ...
bağımlılıklar tavsiye edilen önerilen enhances libc6(>= 2.29) GNU C Library: Shared libraries libgcc-s1(>= 3.3.1) GCC support library libopenmm8.0t64(= 8.0.0+dfsg-6.1ubuntu2) High-performance molecular simulation library ...
Home: https://github.com/openmm/openmm-ml Package license: MIT Summary: High level API for using machine learning models in OpenMM simulations Development: https://github.com/openmm/openmm-ml Documentation: https://github.com/openmm/openmm-ml High level API for using machine learning models in...
This would allow the ML potentials to be combined with decades of efforts to realize accurate and advanced integration, free energy, and enhanced sampling techniques. The implementation of ML potentials in these traditional MD codes would also greatly promote them to be more broadly used and allow...
conda-forge-webservices bot commented Sep 10, 2024 Hi! This is the friendly automated conda-forge-webservice. I just wanted to let you know that I started rerendering the recipe in #11. conda-forge-admin linked a pull request Sep 10, 2024 that will close this issue MNT: rerender #...
bağımlılıklar tavsiye edilen önerilen enhanceslibc6 (>= 2.29) GNU C Library: Shared libraries libgcc-s1 (>= 3.3.1) GCC support library libopenmm7.7 (= 7.7.0+dfsg-5) High-performance molecular simulation library libstdc++6 (>= 11) GNU Standard C++ Library v3 ...
High level API for using machine learning models in OpenMM simulations - pages build and deployment · openmm/openmm-ml@a5ab1d9