<div dir="ltr">Fred<div><br></div><div>Does the .gam have a final geometry? You'll need to check because performing a QM geometry minimisation is not straight forward.</div><div><br></div><div>BTW. A PDB file is the lowest quality input format. It's recommended that you try for a most information rich input such as SMILES or mol2.</div><div><br clear="all"><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr">Cheers<div><br></div><div>Nigel<div><br></div><div>---</div><div>Nigel W. Moriarty<br>Building 33R0349, Physical Biosciences Division<br>Lawrence Berkeley National Laboratory<br>Berkeley, CA 94720-8235<br>Phone : 510-486-5709 Email : NWMoriarty@LBL.gov<br>Fax : 510-486-5909 Web : <a href="http://CCI.LBL.gov" target="_blank">CCI.LBL.gov</a></div></div></div></div></div></div></div>
</div></div>