lammps/tools/lmp2vmd/lmpname2vmd.tcl

19 lines
379 B
Tcl

# small script to assign atom names to type numbers in LAMMPS .
# (c) 2008 Axel Kohlmeyer <akohlmey@cmm.chem.upenn.edu>
proc lmptypetoname {mol names} {
if {"$mol" == "top"} {
set mol [molinfo top]
}
set t 0
foreach n $names {
incr t
set sel [atomselect $mol "type $t"]
$sel set name $n
$sel delete
}
return 0
}