ON THE USE OF CONSTRAINTS IN MOLECULAR MECHANICS - RIGID GROUP REFINEMENT

被引：3

作者：

DILLEN, JLM

机构：

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1986年 / 7卷 / 04期

关键词：

D O I：

10.1002/jcc.540070410

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：476 / 481

页数：6

共 9 条

[1] STRUCTURE AND DYNAMIC STEREOCHEMISTRY OF TRIMESITYLMETHANE .2. EMPIRICAL FORCE-FIELD CALCULATIONS [J].

ANDOSE, JD ;

MISLOW, K .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (07) :2168-2176

[2]

BUSING WR, 1981, ORNL5747 REP

[3]

DOEDENS RJ, 1970, CRYSTALLOGRAPHIC COM, P198

[4] Some studies concerning rotating axes and polyatomic molecules [J].

Eckart, C .

PHYSICAL REVIEW, 1935, 47 (07) :552-558

[5] UTAH5, A VERSATILE PROGRAM PACKAGE FOR CALCULATION OF MOLECULAR-PROPERTIES BY FORCE-FIELD METHODS [J].

FABER, DH ;

ALTONA, C .

COMPUTERS & CHEMISTRY, 1977, 1 (03) :203-213

[6] EMPIRICAL FORCE-FIELD CALCULATIONS ON TETRAARYLMETHANES AND TETRAARYLSILANES .1. STATIC STEREOCHEMISTRY [J].

HUTCHINGS, MG ;

ANDOSE, JD ;

MISLOW, K .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (16) :4553-4561

[7] THE STRUCTURE OF TETRAPHENYLMETHANE [J].

SUMSION, HT ;

MCLACHLAN, D .

ACTA CRYSTALLOGRAPHICA, 1950, 3 (03) :217-219

[8] USE OF CONSTRAINTS IN EVALUATION OF MOLECULAR STRAIN ENERGIES SPECIFIED BY EMPIRICAL VALENCE-FORCE POTENTIALS [J].

THOMAS, MW ;

EMERSON, D .

JOURNAL OF MOLECULAR STRUCTURE, 1973, 16 (03) :473-482

[9] THE LAGRANGE MULTIPLIER METHOD FOR MANIPULATING GEOMETRIES - IMPLEMENTATION AND APPLICATIONS IN MOLECULAR MECHANICS [J].

VANDEGRAAF, B ;

BAAS, JMA .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1984, 5 (04) :314-321

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