AMBER Archive (2009)

Subject: [AMBER] antechamber execution

From: subarna thakur (thakur.subarna_at_yahoo.co.in)
Date: Tue Aug 18 2009 - 01:06:52 CDT

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 Yahoo! recommends that you upgrade to the new and safer Internet Explorer 8. http://downloads.yahoo.com/in/internetexplorer/

  • application/octet-stream attachment: RESP.out

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