<div dir="ltr"><div><div><div><div>Hi,<br><br>I am following on Elisabeth's question on the 23rd of january regarding setting up new atoms. I have added platinum (for cisplatinum) as a new atom type and proceed as you recommended (calculate the charge on isolated species and generate the covalent bond for the first coordination sphere of the metal). I have though two questions:<br>
</div><br>1. when running the minimization I have the following message:<br><br>Atom whose IDATM type has no equivalent Sybyl type: #-2147483648.-2147483648:1@PT1-CPT (type: Pt)<br></div><br>Although the minimization still proceed, I'd like to do things right. Could you tell me where I could change the sybyl atomtype. I looked with the idle the idatmType of this atom and it gives me Pt+. I don't understand what is wrong.<br>
<br></div>2. I'd like to rapidly change the charges of the cisplatinum using charges calculated with ab initio calculations. I was thinking to change these values from the idle changing the charge attribute previous to minimization. Does it sound correct? What would be the easiest way you would reckon?<br>
<br></div>Best regards,<br>JD<br><br><div><div><div><br clear="all"><div><div><div><div>****************************</div><div>Dr. Jean-Didier Maréchal</div><div>Associate professor<br></div><div>The Computational Biotechnological Chemistry Team</div>
<div>Unitat de Química Física</div><div>Departament de Química</div><div>Universitat Autònoma de Barcelona</div><div>Edifici C.n.</div><div>08193 Cerdanyola (Barcelona)</div><div>Tel: +34.935814936</div><div>e-mail: <a href="mailto:JeanDidier.Marechal@uab.es" target="_blank">JeanDidier.Marechal@uab.es</a></div>
<div>www: <a href="http://asklipio.qf.uab.es" target="_blank">http://g</a><a href="http://ent.uab.es/jdidier" target="_blank">ent.uab.cat/jdidier</a></div></div>
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