TABLE OF CONTENTS


::pwtk::nebi::fixAtomsLast

SYNOPSIS

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

PURPOSE

Fix the last '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

    set nat  [::pwtk::nebi::getNAtoms]
    set from [expr $nat-$natoms+1]
    ::pwtk::nebi::fixAtoms $from-$nat  $fixString
}