论文信息 - Molecular mechanics and the CAMSECI processor

Molecular mechanics and the CAMSECI processor

Abstract The CAMSEQ processor used to carry out molecular mechanics as well as other molecular structure calculations is described in detail. General comments concerning potential energy functions, exploration of conformational space, and optimizing, with respect to size and speed, structure and coding of various subroutines of a molecular mechanics package are inserted at appropriate positions in the CAMSEQ description. Size, speed and reliability benchmarks for different versions of CAMSEQ on different computers are also provided.

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