Hi,

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:

1. when running the minimization I have the following message:

Atom whose IDATM type has no equivalent Sybyl type: #-2147483648.-2147483648:1@PT1-CPT (type: Pt)

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.

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?

Best regards,
JD


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Dr. Jean-Didier Maréchal
Associate professor
The Computational Biotechnological Chemistry Team
Unitat de Química Física
Departament de Química
Universitat Autònoma de Barcelona
Edifici C.n.
08193 Cerdanyola (Barcelona)
Tel: +34.935814936