Dear Jose,
The 'mol2' & 'off' file formats (same remark for the 'prep' one) have
the same role: a force field library file format. The mol2 format has
some advantages and the off one other advantages.
See
http://q4md-forcefieldtools.org/Tutorial/leap-mol2.php
You might also be intested by the mol3 file format:
See
http://q4md-forcefieldtools.org/Tutorial/leap-mol3.php
regards, Francois
> I have used a mol2 file to create a topology file with this very simple
> tleap script:
>
> x = loadMol2 mymolecule.mol2
> saveOff x mymolecule.lib
> quit
>
> I was wondering if there are any sort of internal checks and tools to
> detect possible errors in file mymolecule.lib
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Received on Wed Aug 21 2013 - 04:00:10 PDT
