Chemistry Efforts of Vendors

With the integration of computational science into the daily routine of chemical, physical, and biological research efforts, it is not economical to devote resources to large-scale integration of operating and application software. The computational resources purchased today are now expected to come with shrink-wrap software, including computational chemistry applications, tuned for that resource and ready to run (i.e., a turnkey hardware and 

CRI is one of the leading industry developers of computational chemistry and physics applications on CRI machines. CRI has large marketing support and development groups that cover the spectrum of molecular science application software by employing leading application development scientists. The 

CRI has close collaborations with most third-party software vendors and research software development groups. These collaborative efforts tune and codevelop applications for CRI products. The complete list of chemistry applications available on the Y-MP and C90 vector supercomputers is nearly everything. CRI has entered the MPP arena, and efforts there are progressing. Again, if past performance in the computational chemistry application area is any indication, we can expect CRI to expand the number of MPP chemistry applications. The hardware characteristics of the T3D and the software development environment provided by UNICOS will facilitate the expansion of computational chemistry applications by the company s experienced staff. CRI has also partnered with several supercomputer centers on a collaborative basis to port and optimize key applications for the T3D. 

IBM s initial MPP sales effort was directed at users in computational chemistry, structural analysis, and the petroleum industry. The company has historical ties to the major third-party chemistry software vendors and plans to offer this software with its MPPs. HONDO, a well-known ab initio electronic structure application, is available from IBM for the SPl system.Certainly, 

The shared-memory programming model on the KSR allows a straightforward port of large applications to at least a single processor. KSR claims that an optimized port of AMBER took only three days. KSR has two full-time computational chemists in-house with other systems development staff who were trained as computational chemists. 

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