AMBER: LEaP error : unbalanced charge

From: jitrayut jitonnom <>
Date: Fri, 16 Jun 2006 20:52:33 +0700

Dear amber users

I am studying the protonation state of heptapeptide binding with enzyme. In
this work, I also used RESP charge model to calculate deprotonate tyrosine.
But I found 1 error about total charge (-17.4815 ,do not add Na+ yet) when I
do LEaP. So, my question is "Can I balance this charge to zero ?", if
not, it means that this charge can be ignored right ? Or maybe someone can
help me solve this problem.

Thanks in advance,

Best regards,

Jitrayut Jitonnom, Ph.D.
Dept. of Chemistry,
Computational Simulation,
and Modeling Laboratory (CSML),
Chiang Mai University, Thailand.
Email: <>
Tel: +66(0)6613-4218

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Received on Sun Jun 18 2006 - 06:07:19 PDT
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