ON THE USE OF CONSTRAINTS IN MOLECULAR MECHANICS .2. THE LAGRANGE MULTIPLIER METHOD AND NON-FULL-MATRIX NEWTON-RAPHSON MINIMIZATION

被引：9

作者：

DILLEN, JLM

机构：

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1987年 / 8卷 / 08期

关键词：

D O I：

10.1002/jcc.540080805

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

收藏

页码：1099 / 1103

页数：5

相关论文

共 10 条

[1] ALLINGER NL, 1980, QCPE, V395
[2] CONFORMATIONAL STRUCTURE AND ENERGY OF CYCLOHEPTANE AND SOME RELATED OXEPANES
BOCIAN, DF
STRAUSS, HL
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (09) : 2876 - 2882
[3] IDENTIFICATION OF THE CONFORMATIONAL TYPE OF 7-MEMBERED RINGS
BOESSENKOOL, IK
BOEYENS, JCA
[J]. JOURNAL OF CRYSTAL AND MOLECULAR STRUCTURE, 1980, 10 (1-2): : 11 - 18
[4] Some studies concerning rotating axes and polyatomic molecules
Eckart, C
[J]. PHYSICAL REVIEW, 1935, 47 (07): : 552 - 558
[5] UTAH5, A VERSATILE PROGRAM PACKAGE FOR CALCULATION OF MOLECULAR-PROPERTIES BY FORCE-FIELD METHODS
FABER, DH
ALTONA, C
[J]. COMPUTERS & CHEMISTRY, 1977, 1 (03): : 203 - 213
[6] REMARKS ON THE ANALYSIS OF TORSIONAL ENERGY SURFACES OF CYCLOHEPTANE AND CYCLOOCTANE BY MOLECULAR MECHANICS
IVANOV, PM
OSAWA, E
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1984, 5 (04) : 307 - 313
[7] USE OF CONSTRAINTS IN EVALUATION OF MOLECULAR STRAIN ENERGIES SPECIFIED BY EMPIRICAL VALENCE-FORCE POTENTIALS
THOMAS, MW
EMERSON, D
[J]. JOURNAL OF MOLECULAR STRUCTURE, 1973, 16 (03) : 473 - 482
[8] THE LAGRANGE MULTIPLIER METHOD FOR MANIPULATING GEOMETRIES - IMPLEMENTATION AND APPLICATIONS IN MOLECULAR MECHANICS
VANDEGRAAF, B
BAAS, JMA
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1984, 5 (04) : 314 - 321
[9] VANDEGRAAF B, 1980, RECL TRAV CHIM PAY B, V99, P327
[10] APPLICATION OF STRAIN ENERGY MINIMIZATION TO DYNAMICS OF CONFORMATIONAL-CHANGES
WIBERG, KB
BOYD, RH
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (24) : 8426 - &