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.

• https://simtk.org/home/openmm

Version

• 6.1

Authorized Users

• CIRCE account holders

Platforms

• CIRCE 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 module add prior to using any executables. See Modules for more information.

Additional Documentation

• Users’ Guide
  • /apps/openmm/6.1/docs/OpenMMUsersGuide.pdf

• Developer Guide
  • /apps/openmm/6.1/docs/OpenMMDeveloperGuide.pdf

• API Docs
  • https://simtk.org/api_docs/openmm/api6_0/c++/
  • https://simtk.org/api_docs/openmm/api6_0/python/
  • /apps/openmm/6.1/docs/C++ API Reference.html
  • /apps/openmm/6.1/docs/Python API Reference.html

Reporting Bugs

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