Descriptor File Format
angl: angle energy term

The angl angle energy is the sum of Nangle terms where each term has the form:


kangl ( qijk - qo )2

where kangl is a force constant, qijk the current angle spanned by atoms atomi, atomj and atomk and qo is the equilibrium angle. (The angle energy function should properly include a one half factor; therefore, what we consider to be the force constant is actually half the value of a proper force constant.) The angl record in the descriptor file has the form

angl
Nangle

atomi
atomj
atomk
kangl
qo

...
...
...
...
...

The angl record starts with the keyword angl followed by the number of angles Nangle, then Nangle lines of five fields each: the three atoms that span an angle atomi, atomj and atomk, the angle force constant kangl and the equilibrium value of that angle qo. Example


angl 2
81   84   82   18268.3   1.61792
84   87   85   18268.3   1.42419

An angl record containing two angles. The first angle is spanned by atoms 81, 84 and 82 and the second angle is spanned by atoms 84, 87 and 85. Both angles have the same force constant of 18268.3 CEU radian-2 (43.7 kcal/mol/radian2). The first angle has an equilibrium angle of 1.61792 radians (92.7 degrees).


Details of Descriptor Records
intro
DES1
note
type
ivms
name
bond
mors
angl
angn
tors
itor
iton
nbn+
nbn-
ele+
ele-
vdw+
vdw-
abhb
noen
surf
stud
vlat
boun
lock

des format
arc format
yammp shell
exam commands
intro
arc
arcedit
arctransform
checkspider
des
elec2vlat

exam
mimesis
mkchainarc
mkchaindes
mkd3c
mkd3d
mkr2cc
mksnac
mksnad
xmd3
xmr2
ympf

THE HARVEY LABORATORY
HOME
OVERVIEW
NEWS
DEVELOPMENT
DOWNLOAD
MANUALS
TECHNICAL
TUTORIALS
MMTSB