Difference between revisions of "OpenMM"

(Created page with "== Description == ''From the OpenMM web site'': OpenMM is an extensible library that enables accelerated calculations for molecular dynamics on high-performance computer arch...")
 
Line 3: Line 3:
''From the OpenMM web site'': OpenMM is an extensible library that enables accelerated calculations for molecular dynamics on high-performance computer architectures, currently for high-end NVIDIA and ATI GPU cards. OpenMM provides tools for modern molecular modeling simulation. As a library it can be hooked into any code, allowing that code to do molecular modeling with minimal extra coding. Moreover, OpenMM has a strong emphasis on hardware acceleration, thus providing not just a consistent API, but much greater performance than what one could get from just about any other code available.
''From the OpenMM web site'': OpenMM is an extensible library that enables accelerated calculations for molecular dynamics on high-performance computer architectures, currently for high-end NVIDIA and ATI GPU cards. OpenMM provides tools for modern molecular modeling simulation. As a library it can be hooked into any code, allowing that code to do molecular modeling with minimal extra coding. Moreover, OpenMM has a strong emphasis on hardware acceleration, thus providing not just a consistent API, but much greater performance than what one could get from just about any other code available.


*https://simtk.org/home/openmm


== Version ==
{{AppStandardHeader|6.1|openmm}}


*6.1
{{Documentation}}
 
*OpenMM Home Page
== Authorized Users ==
**https://simtk.org/home/openmm
 
*OpenMM Users’ Guide
*<code>CIRCE</code> account holders
 
== Platforms ==
 
*<code>CIRCE</code> cluster
 
== Using OpenMM on CIRCE ==
 
=== [[Modules]] ===
 
Before using OpenMM libraries with your code, you must first set up your environment properly. Here are the required module files:
 
*apps/openmm/6.1
 
To use OpenMM on the cluster, ensure that you use <code>module add</code> prior to using any executables. See [[Modules]] for more information.
 
=== Additional Documentation ===
 
* Users’ Guide
** /apps/openmm/6.1/docs/OpenMMUsersGuide.pdf
** /apps/openmm/6.1/docs/OpenMMUsersGuide.pdf
 
*OpenMM Developer Guide
* Developer Guide
** /apps/openmm/6.1/docs/OpenMMDeveloperGuide.pdf
** /apps/openmm/6.1/docs/OpenMMDeveloperGuide.pdf
 
*OpenMM API Docs
* API Docs
** https://simtk.org/api_docs/openmm/api6_0/c++/
** https://simtk.org/api_docs/openmm/api6_0/c++/
** https://simtk.org/api_docs/openmm/api6_0/python/
** https://simtk.org/api_docs/openmm/api6_0/python/

Revision as of 18:21, 29 June 2016

Description

From the OpenMM web site: OpenMM is an extensible library that enables accelerated calculations for molecular dynamics on high-performance computer architectures, currently for high-end NVIDIA and ATI GPU cards. OpenMM provides tools for modern molecular modeling simulation. As a library it can be hooked into any code, allowing that code to do molecular modeling with minimal extra coding. Moreover, OpenMM has a strong emphasis on hardware acceleration, thus providing not just a consistent API, but much greater performance than what one could get from just about any other code available.


Version

  • 6.1

Authorized Users

  • CIRCE account holders
  • RRA account holders
  • SC account holders

Platforms

  • CIRCE cluster
  • RRA cluster
  • SC cluster

Modules

OpenMM requires the following module file to run:

  • apps/openmm/6.1

Documentation

Home Page, User Guides, and Manuals

Reporting Bugs

Report bugs with OpenMM to the IT Help Desk: rc-help@usf.edu

Retrieved from "https://wiki.rc.usf.edu/index.php?title=OpenMM&oldid=670"