Commander & Director, U.S. Army Engineer Waterways Experiment Station, ATTN: CEWES-CT-C, 3909 Halls Ferry Road, Vicksburg, MS 39180-6199

70 -- DISCOVER MOLECULAR MODELING SOFTWARE POC Contract Specialist, Jack A. Little 601-634-3175 The U.S. Army Engineer Waterways Experiment Station (CEWES) proposes to award a contract to BIOSYM Technologies, Inc., Parsippany, NJ, under authority of 40 U.S.C. 759(g), as amended for DISCOVER Molecular Modeling Software to be installed and operated on a CRAY C916. The contract will be awarded for a paid up license to include product enhancements as they occur for a period of one year, with options to renew for two additional years. The Department of Defense (DOD) High Performance Computing Center at CEWES has a requirement for a molecular mechanics and dynamics application that incorporates a consistent valence force field (CVFF), a second generation Class II force field, an extendible systematic force field, and the AMBER force field within a single program. Required program features include: a. Energy minimization of flexible geometries with a choice of optimizers, including steepest descents, conjugate gradients, quasi-Newton, Newton, and truncated-Newton methods. b. Micro canonical (NVE), canonical (NVT), constant pressure (NPT), and constant stress (NST) molecular dynamics simulations with a choice of Verlet, Runge-Kutta, and Adams-Moulton integrators. c. Simulations using periodic boundary conditions supporting bonds across boundaries and full symmetry in the case of energy minimization. d. Simulations in the presence of an external electric field. e. Forcing selected torsion angles and atom-atom distances to user-specified values during either minimization or dynamics. f. Fixing, or harmonically restraining, selected ranges of atoms, residues, monomers, or molecules, including relaxing side chains while backbone atoms remained fixed. g. Forcing the best RMS match to a template structure in either dynamics or minimization. h. Constraining chiral or prochiral centers during simulations. i. Consensus minimization or dynamics for the exploration of conformations simultaneously available to two or more molecules. j. Dynamical pseudo-atoms that are the average locations of a set of atoms, and are used to force the positions of methyl groups, phenyl rings, etc. k. Relative free energy calculations. l. A control language which is intuitive to use, including powerful looping and variable substitution capabilities that allow decisions and control of calculations as they progress. The software must run on a CRAY C916/161024 supercomputer located at the CEWES, Vicksburg, MS. The software must be supported by the UNICOS operating system version 8.0 and later. The delivered software's internal solution algorithms must be specifically optimized for maximum performance on the CRAY C916 system. The delivered software shall be compiled on a CRAY C916 system with current production versions of the UNICOS operating system and any required libraries. The software shall, at user-selectable option, permit the concurrent/parallel use of any number of C916 processors (up to 16) to be used in the solution of a single problem. The software will be made available for unlimited usage to any authorized DoD user, including those who access the system from remote locations. The foregoing described software is the only known commercial software directly compatible with DOD requirements. Any inquiries should be received within 15 days from the date of this publication. Solicitation documents are not available.(0101)

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