ESFERA - A PROGRAM FOR EXACT CALCULATION OF THE VOLUME AND SURFACE-AREA OF FUSED HARD-SPHERE MOLECULES WITH UNEQUAL ATOMIC RADII

被引：6

作者：

GUERRERORUIZ, G

OCADIZRAMIREZ, A

GARDUNOJUAREZ, R

机构：

[1] UNIV NACL AUTONOMA MEXICO,INST FIS,APDO POSTAL 139-B,CUERNAVACA 62191,MORELOS,MEXICO

[2] UNIV SOL,CUERNAVACA,MORELOS,MEXICO

来源：

COMPUTERS & CHEMISTRY | 1991年 / 15卷 / 04期

关键词：

D O I：

10.1016/0097-8485(91)80056-R

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A Fortran program, ESFERA, is reported which calculates the volume and surface area of any molecule made of fused hard-spheres with unequal atomic radii. The input parameters are the atomic cartesian coordinates and radii for each atom or group.

引用

页码：351 / 352

页数：2

共 4 条

[1] EXACT CALCULATION OF THE VOLUME AND SURFACE-AREA OF FUSED HARD-SPHERE MOLECULES WITH UNEQUAL ATOMIC RADII [J].

GIBSON, KD ;

SCHERAGA, HA .

MOLECULAR PHYSICS, 1987, 62 (05) :1247-1265

[2] SURFACE-AREA OF THE INTERSECTION OF 3 SPHERES WITH UNEQUAL RADII - A SIMPLIFIED ANALYTICAL FORMULA [J].

GIBSON, KD ;

SCHERAGA, HA .

MOLECULAR PHYSICS, 1988, 64 (04) :641-644

[3] VOLUME OF THE INTERSECTION OF 3 SPHERES OF UNEQUAL SIZE - A SIMPLIFIED FORMULA [J].

GIBSON, KD ;

SCHERAGA, HA .

JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (15) :4121-4122

[4]

REIN R, 1978, P INDIAN ACAD SCI A, V87, P95

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