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مقایسه شاخبهشاخ مدلهای زیستی، موتورهای داکینگ و پایپلاینهای محاسباتی. فیلتر بر اساس مدل دسترسی، مصرف پردازشی و دستهبندی جهت اخذ تصمیم دقیق در کمتر از یک دقیقه.
| مشخصه | ＋ افزودن ابزار | |
|---|---|---|
| Category | Research Tooling & Frameworks | — |
| Subcategory | Molecular Dynamics Engines | — |
| Company | GROMACS Development Team | — |
| Access mode | Open Source | — |
| Licence conditions | LGPL-2.1 | — |
| Compute requirements | Multi-core CPU and NVIDIA/AMD GPU for accelerated PME electrostatics | — |
| Biological application | Biomolecular dynamics, membrane transport, protein folding, and drug-target residence time | — |
| Research workflow | PDB topology generation -> energy minimization -> equilibration -> production MD trajectory | — |
| Evidence level | Cited in over 30,000 peer-reviewed biophysics publications | — |
| Commercial eligibility | Permissive open source release | — |
| Price | Free Open Source | — |
| Availability ⓘ | Available via Bioconda and source compilation | — |
| Features | Unrivaled simulation throughput on modern x86/ARM CPUs and NVIDIA/AMD GPUs, Comprehensive support for standard force fields (AMBER, CHARMM, OPLS, GROMOS), Free energy calculation tools for relative binding affinity and alchemical transformations, Extensive trajectory analysis utilities for root-mean-square deviation, gyration, and hydrogen bonds | — |
| Entry type | Open Source Software | — |
| AI role | Physical Molecular Dynamics Simulation | — |
| Input data | ثبتنشده | — |
| Output data | ثبتنشده | — |
| Validation | ثبتنشده | — |
| Type | Molecular dynamics simulation engine | — |
| Intended use | ثبتنشده | — |
| Compatibility | ثبتنشده | — |
| Manufacturer | GROMACS Team & KTH Royal Institute of Technology | — |
| Integration evidence | https://www.gromacs.org | — |
| Laboratory handoff | Validates dynamic conformational stability of designed protein candidates | — |