AMBER Archive (2008)

Subject: AMBER: RESP calculation on Copper containing molecule

From: Vidana.Epa_at_csiro.au
Date: Fri Jul 04 2008 - 02:16:24 CDT

Hi Amber users,

 

            In order to calculate RESP charges for a Copper containing
molecule, I started off by running a Gaussian calculation to obtain the
esp (pop=mk, iop(6/33=2,6/42=6)). Gaussian crashes complaining "...no
radius for atom 1 atomic number 29." So I reran the job with
pop=(mk,ReadRadii) and specified a value of 1.4 for the radius. Is this
the value others use for Cu?

 

Thanks.

 

Cheers,

 

Vidana.

 

 

 

 

Vidana C. Epa

 

CSIRO,

Division of Molecular Health & Technologies,

343 Royal Parade,

Parkville, Victoria 3052,

AUSTRALIA.

 

tel: (61) - 3 - 9662 - 7345

fax:(61) - 3 - 9662 - 7347

 

email: Vidana.Epa_at_csiro.au

 

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