AMBER Archive (2003)

Subject: AMBER: RESP fitting limit?

From: yuann (yuann_at_bioinfo.ndhu.edu.tw)
Date: Tue Nov 04 2003 - 22:46:10 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
MFX_complex

 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,
sychen.

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