https://github.com/zonca/mbpol_openmm_plugin_old
https://github.com/zonca/mbpol_openmm_plugin_old
Last synced: over 1 year ago
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- Host: GitHub
- URL: https://github.com/zonca/mbpol_openmm_plugin_old
- Owner: zonca
- Created: 2014-07-08T17:34:06.000Z (almost 12 years ago)
- Default Branch: master
- Last Pushed: 2014-10-02T21:03:35.000Z (over 11 years ago)
- Last Synced: 2025-01-13T10:30:20.199Z (over 1 year ago)
- Language: C++
- Size: 2.12 MB
- Stars: 0
- Watchers: 3
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- Changelog: CHANGELOG.md
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README
MBPol plugin for OpenMM
=======================
`mbpol` is a plugin for the `OpenMM` toolkit for molecular simulations.
It implements the `MBPol` force field, available components are:
* `MBPolReferenceElectrostaticsForce`
* `MBPolReferenceOneBodyForce`
* `MBPolReferenceTwoBodyForce`
* `MBPolReferenceThreeBodyForce`
* `MBPolReferenceDispersionForce`
As of version `0.4.0`, only the `Reference` platform, i.e. single threaded C++ on CPU, is supported.
## Requirements
* `OpenMM` built from a July 2014 or later snapshot of the Github repository master branch
## How to install
* Clone the `mbpol` plugin source from Github:
* Create the `build_mbpol` folder outside of the source folder
* Configure the build by running `ccmake -i ../mbpol_openmm_plugin` inside the `build_mbpol` folder
* Make sure to set `OPENMM_BUILD_MBPOL_PLUGIN` to `ON` and `OPENMM_BUILD_MBPOL_CUDA_LIB` to `OFF` (not supported yet), `CMAKE_INSTALL_PREFIX` should contain the path to the installed `OpenMM`, by default `/usr/local/openmm`.
* Run `make` to compile the C++ library
* Run `sudo make install` to install the `mbpol` dynamic library to the
`openmm` folder
* Run `make PythonInstall` to install the Python wrapper, it requires
Python and `swig`, the best is to use Anaconda
## Example simulations
* C++:
, see the documentation in the `examples/` folder.
* IPython Notebook: