NAME
atoms - Read the list of atoms forming the residue.
SYNOPSIS
atoms
group
...
lab1 typ1 charge ...
group
...
end
DESCRIPTION
The command read the list of atoms and
corresponding charges charge in electron forming the
residue. The list can (and must!) contain the keyword group to
define atomic groups and is terminated by end. lab1 and
typ1 are both character strings, not to exceed 7 characters, and
correspond to the atom label and type, respectively. While, each atom
type listed by atoms must be defined in the parameters file,
each atom label defines uniquely a particular atom of the
residue. ORAC expects that labels found in atoms be consistent
with those used in the input coordinates (i.e. in the PDB file). Atoms
in between two consecutive group (or between a group and
the final end) form the atomic group.
EXAMPLES
atoms
group
n n -0.41570
hn h 0.27190
ca ct -0.08750
ha h1 0.09690
group
cb ct 0.29850
hb hc -0.02970
end
WARNINGS
The keyword atoms must appear at the beginning of the RESIDUE environment.
