Metadata-Version: 2.1
Name: miniomm
Version: 0.0.10
Summary: A simple OpenMM wrapper for common-case MD runs
Home-page: https://github.com/giorginolab/miniomm
Author: Toni Giorgino
Author-email: toni.giorgino@gmail.com
License: LGPL
Description: # MiniOMM
        
        ```
                    _         _                              
         _ __ ___  (_) _ __  (_)  ___   _ __ ___   _ __ ___  
        | '_ ` _ \ | || '_ \ | | / _ \ | '_ ` _ \ | '_ ` _ \ 
        | | | | | || || | | || || (_) || | | | | || | | | | |
        |_| |_| |_||_||_| |_||_| \___/ |_| |_| |_||_| |_| |_|
                                                             
        ```
        
        
        A simple, supercomputer-friendly OpenMM wrapper for common-case MD runs, with minimal dependencies.
        
        It works if it works for me.
        
        ## Rationale
        
        Developed to launch OpenMM runs on recent GPU-endowed ppc64le
        machines. OpenMM can currently be installed via Conda, but several
        related packages (such as mdtraj) cannot. MiniOMM aims to provide a
        "minimal working" environment for MD runs without requiring C++ or
        Python coding.
        
        
        ## Features
        
        The script is designed to be idempotent, that is, you may stop and
        restart it repeatedly, and it will progress until the end of the
        simulation. This may be convenient for time-limited batch systems.
        
        Supports
        
         * NVT (constant volume) production simulations with PME electrostatics and explicit solvent
         * NPT (constant pressure) equilibration 
         * Runs pre-built systems in **AMBER** (prmtop) and **CHARMM** (psf) formats
         * Restarts are enabled out of the box
        
        
        
        
        
        
Keywords: molecular dynamics
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)
Description-Content-Type: text/markdown
