AMBER Archive (2006)

Subject: AMBER: charge in LEaP step

From: jitrayut jitonnom (jitrayut.018_at_gmail.com)
Date: Sat Jun 17 2006 - 13:14:24 CDT

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 ?

Thanks

Jitrayut Jitonnom, Ph.D.
Dept. of
Chemistry,
Computational Simulation,
and Modeling Laboratory (CSML),
Chiang Mai University, Thailand.
Tel: +66(0)6613-4218
Email: jitrayut.018_at_gmail.com <shafinaz_at_bri.nrc.ca>

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu