https://simtk.org/home/openmm //可搭配軟體 Description: OpenMM is a library which 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. VISITING SCHOLAR PROGRAM: An opportunity for individuals to visit Stanford University for a four-week period to advance their OpenMM projects. Applications for this year are no longer being accepted. To learn more about the program, visithttp://simbios.stanford.edu/OpenMMVisitingScholar.htm AVAILABILITY: See the download section for our latest preview release. A roadmap of future releases can be found on the Wiki. MAILING LIST: Sign up for the OpenMM-news mailing list to receive updates about the project. (Click on Advanced -> Mailing Lists) NEED HELP? Check out the discussion forums under Public Forums and the material from our workshops under Downloads. If you're new to molecular dynamics, check out the Wiki and OpenMM Zephyr. CITING OPENMM: Any work that uses OpenMM should cite the papers listed on the Publications page. Purpose/Synopsis: The functionality of OpenMM will (eventually) include everything that one would need to run modern molecular simulation. Audience: Computational researchers interested in molecular simulations Long Term Goals and Related Uses: While Molecular Dynamics is not new, the key advance here is the hardware acceleration (which has been extremely limited in acceptance due to the challenges involved) and the extensibility (allowing for rapid prototyping and development of new MD methods).The functionality of OpenMM will (eventually) include everything that one would need to have to run modern molecular simulation, including - Use of modern force fields (CHARMM, AMBER, OPLS, GROMOS, GROMACS, AMOEBA) - polarizable force fields (CHARMM and AMOEBA) - explicit and implicit solvation, including different Generalized Born (GB) variants - hardware support for multi-core, SSE, and/or graphics processing units (GPUs) - support for a variety of integrators, thermostats, barostats, and dynamics methods - utilities to set up new molecular simulations with greater ease than existing tools (see MMtools in Simtk.org) This functionality would be available through a standardized API, such that one could link to the OpenMM library and gain this functionality, with hardware acceleration. Ontology Classification: Molecular_Dynamics,Molecular_Modeling_and_Classification Keywords: gpu, graphics processing unit, molecular dynamics |
分子動力學 >