diff --git a/tools/ch2lmp/charmm2lammps.pl b/tools/ch2lmp/charmm2lammps.pl index d857eb73bac74f769acf0fa62581fa86fcac3370..41342a4011759f729263362ded7ab754eb91a125 100644 --- a/tools/ch2lmp/charmm2lammps.pl +++ b/tools/ch2lmp/charmm2lammps.pl @@ -27,6 +27,7 @@ # 20050603 Fixed centering issues # 20050630 Fixed symbol issues arising from salt addition # 20060818 Changed reading of pdb format to read exact columns +# 20070109 Changed AddMass() to use $max_id correctly # # General Many thanks to Paul S. Crozier for checking script validity # against his projects. @@ -68,8 +69,8 @@ my $notes; $program = "charmm2lammps"; - $version = "1.8.0"; - $year = "2006"; + $version = "1.8.1"; + $year = "2007"; $add = 0; $water_dens = 0; $ions = 0; @@ -741,9 +742,9 @@ my $mass = shift(@_); return if ($symbols{$symbol} ne ""); - $ids{$max_id} = $symbol; + $ids{++$max_id} = $symbol; $masses{$max_id} = $mass; - $symbols{$symbol} = $max_id++; + $symbols{$symbol} = $max_id; }