Main Page
Acknowledgements
Scope of this Guide
What's New in Spartan'04
Table of Contents
Section I
  Chapter 1
Section II
  Chapter 2
  Chapter 3
  Chapter 4
  Chapter 5
  Chapter 6
  Chapter 7
Section III
  Chapter 8
  Chapter 9
  Chapter 10
  Chapter 11
  Chapter 12
  Chapter 13
  Chapter 14
  Chapter 15
  Chapter 16
  Chapter 17
Appendix:
A B C D E F G H I

Chapter 14 - The Display メニュー
1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20
21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37


Table 14-3: Table 14-3: 分子力学あるいは量子化学計算によって得られる量
(Quantities from Molecular Mechanics or Quantum Chemical Calculations)
   
ANGLE(i, j, k) angle involving atoms i, j, k (degrees)
AREA area of a user-defined plane
CPKAREA surface area of a space-filling model (Å2)
CPKVOLUME volume of a space-filling model (Å3)
PAREA (i, j, . . .)
partial surface area of a space-filling model due to all atoms of type i, j, ..., where i, j, ... are either atomic numbers or elemental symbols. i:, j:, ... signifies that attached hydrogens are also included. (the surface area due to nitrogen, oxygen and any bonded hydrogen is commonly referred to as the polar surface area) (Å2)
PVOLUME (i, j, . . .)
partial volume of a space-filling model due to all atoms of type i, j, ..., where i, j, ... are either atomic numbers or elemental symbols. i:, j:, ... signifies that attached hydrogens are also included (Å3)
DIHEDRAL(i, j, k, l) dihedral angle involving atoms i, j, k, l (degrees)
DIPOLE dipole moment (debyes)
DISTANCE(i, j) distance involving atoms i, j (Å)
ELECTROSTATIC (i) electrostatic charge on atom i (electrons)
ENERGY energy (hartrees)