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QCPE

THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

QCPE
Main / Catalog / Section11


QCMP060. RIRO: Rigid Rotor MM2 by Petko M. Ivanov, Institute of Organic Chemistry, Bulgarian Academy of Sciences, 1040 Sofia, Bulgaria

This program computes conformational energies on the basis of the empirical energy functions developed in the laboratory of Prof. H. A. Scheraga (MCMS force field). A preliminary minimization is carried out with respect to torsional angles only, and initial atomic coordinates are prepared for a further full relaxationmolecular mechanics calculation with the MM2 program (QCPE 395). RIRO was written to match completely the structure of MM2 and utilizes the complete list of parameters from ECEPP2 (QCPE 454).

Microsoft FORTRAN (v. 4.0 or later) Lines of Code: 1974


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