AMBER Archive (2006)

Subject: AMBER: LEaP error : unbalanced charge

From: jitrayut jitonnom (jitrayut.018_at_gmail.com)
Date: Fri Jun 16 2006 - 08:52:33 CDT

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: jitrayut.018_at_gmail.com <shafinaz_at_bri.nrc.ca>
Tel: +66(0)6613-4218

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