Descriptor File Format
type: atom and residue type

The type record lists the atom type number and the group number for every atom in the descriptor. The format is:

type
Natom

atomtype1
grouptype1

...
...

The type record starts with the keyword type followed by the number of type records Natom. Natom must be at least as large as the number of atoms declared in the header line of the descriptor file. Following the header line are Natom pairs of number; the first number in the pair is the type number for the atom atomtype and the second number is the group membership number grouptype. The type number is used to categorize atoms. This is primarily (but not exclusively) used to define the non-bond parameters. The group (residue) membership number is currently not used to determine any physical quantities.

The atom type number (and group membership number) should be in a continuous range starting from 1. If you have gaps in your atom type numbers you will be listing more parameters for non-bond terms than is necessary. Example:


type 9
3   1
2   1
2   1
3   2
1   2
2   3
3   3
3   3
1   3


A type record for a system containing no more than 9 atoms.There are three atom types and three groups. The first three atoms belong to the first group and have atom types 3, 2 and 2 respectively.


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
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arctransform
checkspider
des
elec2vlat

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

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