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
- natoms -- number of atoms to fix as specified by $fixString
- fixString -- list of 3 if_pos(:) values (optional, default = {0 0 0})
SOURCE
set nat [::pwtk::nebi::getNAtoms] ::pwtk::nebi::fixAtomsRange $nat-$natoms+1 $nat $fixString }