TABLE OF CONTENTS


::pwtk::nebi::fixAtoms1st

SYNOPSIS

proc ::pwtk::nebi::fixAtoms1st  {natoms {fixString "0 0 0"}} {

PURPOSE

Fix the first 'natoms' atoms in the POSITIONS card by setting if_pos(:) flags to 'fixString' (default = {0 0 0}).

N.B.: according to neb.x syntax, only THE FIRST_IMAGE atoms are fixed

ARGUMENTS

SOURCE

    ::pwtk::nebi::fixAtoms 1-$natoms  $fixString
}