AMBER Archive (2008)

Subject: AMBER: question about the charge

From: Harry (Yicun) Ni (edycni_at_gmail.com)
Date: Fri Jun 27 2008 - 15:37:55 CDT

Hello,

I have a question about the charge of atom used in Amber. I wonder what kind
of charge it is in the prmtop file.
Is it the Mulliken charge or point charge used in Amber. Because we have
already fit the Mulliken charge to
point charge used for static electronic energy calculation for some
molecule, whether it is OK for me to use
our charges directly in prmtop file instead of the charges generated by
Xleap in prmtop file. Thank you very much.

Harry

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo_at_scripps.edu