Hello
I have generated the electrostatic potential of a metal cluster using gaussian 03.Single point calculation were done without geometry optimization. I want calculate RESP charges. I am using the antechember programm with the command-
./antecahmber -fi gout -fo prepi -c resp -i br.out -o res.in -rn RES -at amber.
but I am getting an error stating
For atom [25] ; FE1, the best APS is not zero, bonds involved by this atom are frozen.
Please suggest , how to avoid this error.
Subarna
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- application/octet-stream attachment: RESP.out
Received on Wed Aug 19 2009 - 23:23:22 PDT
