> I have a CML file that I'm trying to convert to a LMPDAT format. The
> conversion appears to work,
…
Considering I don't know many people using LMPDAT it would really help to know
what the "correct" (e.g. your version) would look like.
I know that Albert wrote the code as a quick example that
Hi,
I have a CML file that I'm trying to convert to a LMPDAT format. The
conversion appears to work, but not particularly well. Some bonds appear to
be incorrect, and the atom coordinates are definitely not correct. The
command I'm using is:
babel -icml file.cml -olmpdat file.lmpdat
And ever
