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"NAMD-lite" Announcement

MDX Release Announcement

September 28, 2005

The Theoretical and Computational Biophysics Group at the University of Illinois is proud to announce the initial public release of MDX, a collection of C libraries to enable the development of methods for molecular dynamics of biomolecules. The target audience is anyone (computer scientist or physicist) interested in using and extending these libraries for the purpose of methods development and experimentation.

Two major methods currently being developed within MDX are multilevel summation method (MSM) for the fast evaluation of electrostatic forces and MDAPI, a high-performance interfacing of a front end with an MD engine, intended for use in a future release of NAMD.

The codes have been successfully tested and should compile and run on Linux, Solaris, and Darwin (Mac OS X). Compiling the software requires the GNU version of make. The libraries are modular with well documented interfaces designed in an object-based approach. The libraries include force evaluation, time integration, MSM computation, and MD file I/O. The MDSim application performs an MD simulation using a subset of NAMD configuration options, so can viewed as "NAMD-lite". MDSim is linked as a front end that uses the MDAPI to interface to an MD engine, providing a nontrivial demonstration of the interface.

MDX is available from http://www.ks.uiuc.edu/Development/MDTools/mdx/ as a source code distribution, released under the University of Illinois/NCSA Open Source License. Questions or comments may be directed to dhardy@ks.uiuc.edu.