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.gmail.com <shafinaz.bri.nrc.ca>
Tel: +66(0)6613-4218
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Jun 18 2006 - 06:07:19 PDT
