[AMBER] antechamber execution

From: subarna thakur <thakur.subarna.yahoo.co.in>
Date: Tue, 18 Aug 2009 07:06:52 +0100

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/
Received on Wed Aug 19 2009 - 23:23:22 PDT
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