Hi everybody What nice news !
is it means that force fields like AMBER and Charmm (example) could/will be soon available to Avogadro ? Is there some kind of "slab" function in Avogadro? like pymol has for example. Would be very useful for large molecules. Best regards Thanks! Fernando 2011/8/9 Geoffrey Hutchison <geo...@pitt.edu> > I don't know if I've mentioned the OpenKIM project before. The idea is to > develop a systematic framework for calling interatomic potentials used > frequently in materials MD simulations. > > It would be great to eventually link Avogadro into OpenKIM -- it would > enable a huge variety of improved force fields. > > -Geoff > > Begin forwarded message: > > > From: Ellad Tadmor <tad...@aem.umn.edu> > > Subject: Alpha version of KIM API released! > > Date: August 8, 2011 4:45:02 PM EDT > > To: undisclosed-recipients: ; > > > > > > Dear Colleague: > > > > We are pleased to announce the release of version 0.1.0 of the KIM > application programming interface (API). By conforming to this API, an > atomistic simulation code will seamlessly work with any KIM-compliant > interatomic model written in any supported language. The interface is > computationally efficient and often requires relatively minor changes to > existing codes. > > > > Version 0.1.0 is a fully functioning API. It has the following main > features: > > > > * support for C, C++, FORTRAN 77, Fortran 90/95 > > * partial support for Fortran 2003 (more information available on > request) > > * support for static and dynamic linking of programs using the openKIM > API > > * communication of an arbitrary number of `arguments' to and from a Model > > * support for multiple atomic species > > * enables a simulation code to access and modify Model parameters > > * support for five NBC (neighbor list and boundary conditions) methods > > > > (See the README file described below for more information on these > features.) > > > > The distribution includes the API code, examples of simulation codes > (Tests) and interatomic models (Models) and documentation. The purpose of > this release is to familiarize users with how the API works and to get > feedback to help guide the design of future releases. Note that this is an > "alpha" release in computer science terms ( > http://en.wikipedia.org/wiki/Software_release_life_cycle). Additional > features will be added to the next release (see below) which may *not* be > fully-downward compatible. > > > > To obtain the code, visit the following page: > > > > http://openkim.org/resources > > > > and click on the link for the most recent package of the KIM API on the > bottom of the page. Then do the following: > > > > 1. Unpack the tarball (on Unix/Linux/Mac OSX systems, type: tar zxvf > openkim-api-latest.tgz) which will create the directory openkim-api-v0.1.0 > > > > 2. Read the README file in the root directory > (openkim-api-v0.1.0/README). > > > > 3. Install the package. See directions in the INSTALL file in the root > directory. > > > > 4. Read the README file in the DOCs directory for a step-by-step guide to > learning the API. > > > > > ******************************************************************************* > > > > SUPPORT > > > > If you have problems or questions, send an email with your question and > all relevant information to > > > > open...@googlegroups.com > > > > The members of the openkim development team actively monitor this email > list and will do their best to help you with your question in a timely > fashion. > > > > > ******************************************************************************* > > > > The next release of the API is tentatively scheduled for early Fall 2011. > Additional features which are planned for future releases include: > > > > * adoption of an appropriate open source license for openKIM API > > * various improvements related to API efficiency > > * automatic physical units conversion between Tests and Models > > * improved error handling > > * support for `Model drivers' (Models that read in parameters) > > * support for `Test drivers' (Tests that read in input files) > > * support for additional arguments (interatomic forces, Hessian, etc.) > > * improved handling of static and dynamic libraries > > * addressing issues raised by users working with version 0.1.0 > > > > (For more information on planned new features, see the TODO file in the > root directory: openkim-api-v0.1.0/TODO) > > > > Sincerely, > > > > The KIM Development Team > > > > ________________________________________________________________________ > > > > Ellad B. Tadmor, Professor > > > > Aerospace Engineering and Mechanics tel 612-625-6642 > > University of Minnesota fax 612-626-1558 > > 107 Akerman Hall, 110 Union St SE web > > www.aem.umn.edu/~tadmor<http://www.aem.umn.edu/%7Etadmor> > > Minneapolis, MN 55455, USA > > ________________________________________________________________________ > > --- > Prof. Geoffrey Hutchison > Department of Chemistry > University of Pittsburgh > tel: (412) 648-0492 > email: geo...@pitt.edu > web: http://hutchison.chem.pitt.edu/ > > > > ------------------------------------------------------------------------------ > uberSVN's rich system and user administration capabilities and model > configuration take the hassle out of deploying and managing Subversion and > the tools developers use with it. 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