Descriptor File Format
Introduction

The descriptor file contains a description of the force field for a specific molecular system. Typically it contains atom numbers, force constants and equilibrium dimensions. Usually one would start with a high level description of a molecular system (such as an amino acid sequence for a protein or the base sequence for a nucleic acid) and use a force field assembly program to generate a descriptor file. The file can be modified (with great care). It is possible to create a descriptor from scratch but this is tedious and error-prone. Unfortunately it may be necessary to do so as force field assembly programs exist only for reduced representation DNA and RNA (and these are specific representations out of many) and no general assembler yet exists.

The descriptor file consists of a file header line and any number of records each identified by a four character string. Each type of record should occur only once; a second and subsequent ocurrence will overwrite the previous record. Other than the file header the records can occur in any order. The header line (of the file and of each record) contains a keyword and one or more numbers; these fields may be separated by any number of white space characters but all the fields must fit on one line. Other fields of the records are treated as a single stream of numbers and they can be arranged in any manner. Be careful not to be fooled by your own formatting!

Text between the # character and the end of the line are ignored. Such comments can be placed in between records but not within a record.


The descriptor file may occur in the binary or text forms. These pages describe the text form of the descriptor while the binary forms are required when running yammp. To interconvert between the two forms use des. This utility can also analyze a descriptor for common errors.

In the following, descriptor file entries are typeset in teletype font, variables are italized and ellipses ... indicate more of the previous object. The following table contains a brief description of the various records that make up a descriptor:

DES1

file header

note

descriptor notes

nbn-

volume exclusion (exclusion list version)

type

atom and residue type

ele+

electrostatics energy term (inclusion list version)

ivms

inverse atomic masses

ele-

electrostatics energy term (exclusion list version)

name

atom and residue names

vdw+

van der Waals (inclusion list version)

bond

bond energy term

vdw-

van der Waals (exclusion list version)

mors

morse bond energy term

abhb

10-12 hydrogen bond energy term

angl

angle energy term

noen

distance range constraint term

angn

angle energy power series

surf

surface constraint term

tors

torsion energy term

stud

position constraint term

itor

improper torsion energy term

vlat

(energy and force) vector lattice term

iton

torsion power series

boun

distance and angle constraint setting

nbn+

volume exclusion (inclusion list version)

lock

atom lock set definition


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

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