Subject: SOMFA2 TF2 Files Problems

From: "Alexander Klinsky" <[email-masked]>
Date: Wed, 16 Jun 1999 18:06:02 +0200

Dear Colleagues !

We have just begun using SOMFA2 and were unfortunately not able to generate
the required tf2 files from our structures which are available as pdb files
after superpositioning.

We did the following without success:

1. Convert the PDB file to CSSR Format using Babel 1.6 then convert it with
the included conversion utility -> Error message: Fractional coordinates not
supported
2. Generate a CSSR file using molden 3.5 -> The same error message

Does anybody know the detailed structure of the tf2 files or how to generate
such files form PDB or anything else.

Kind regards, Alexander Klinsky
Institute of theoretical chemistry
University of Vienna
Austria