AMBER: charge in LEaP step

From: jitrayut jitonnom <>
Date: Sun, 18 Jun 2006 01:14:24 +0700

Dear amber users

I have a question about net charge. In LEaP step, Is it necessary that the
net charge must always be zero ? In my work, I have to build the deprotonate
tyrosine using resp charge calculated from gaussian03. The net charge is
about -17.48xxx which can not be balanced to zero in LEaP. So anyone can
explain this question ?


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

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Received on Sun Jun 18 2006 - 06:07:26 PDT
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