AMBER: RESP fitting limit?

From: yuann <>
Date: Wed, 5 Nov 2003 12:46:10 +0800 (CST)

Dear all,

I got the limit message when I tried to do multi-conformer resp fitting

 Reading input for molecule 4 weight: 1.000

 Total charge (ich): 1
 Number of centers:136
 ERROR: more than 500 centers

I've no idea if it doesn't conform to a good fitting or
others like hardware. If possible, is it correct to
simply modify the 'maxq' parameter in resp.f?
Thank you for your help.

Best Regards,

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Received on Wed Nov 05 2003 - 13:53:02 PST
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