diff --git a/tools/ch2lmp/charmm2lammps.pl b/tools/ch2lmp/charmm2lammps.pl index 0693c0a0ff..df2a88fd30 100755 --- a/tools/ch2lmp/charmm2lammps.pl +++ b/tools/ch2lmp/charmm2lammps.pl @@ -794,9 +794,11 @@ $ids{$tmp[1]} = $tmp[2]; $masses{$tmp[1]} = $tmp[3]; $max_id = $tmp[1] if ($max_id<$tmp[1]); + } elsif ($read&&($tmp[0] eq "ATOM")) { + # $names{$tmp[1]} = $tmp[4] if ($read&&($tmp[0] eq "MASS")); + #last if ($read&&!scalar(@tmp)); # quit reading + last; } - # $names{$tmp[1]} = $tmp[4] if ($read&&($tmp[0] eq "MASS")); - last if ($read&&!scalar(@tmp)); # quit reading } AddMass(HT, 1.00800); AddMass(OT, 15.99940);