AMBER Archive (2008)

Subject: AMBER: Amber dipole printout.

From: Zhao, Zhen (zhaozh) (zhaozh_at_ucmail.uc.edu)
Date: Tue Oct 14 2008 - 12:25:40 CDT

Hi, all

 I have run a simulation with the AMOEBA force field with a chloride ion in bulk water. I print out the induced dipole by specifying
a dipole section at the end of the input file as the following:

&dipoles
 Chloride
 ATOM 646
 END
 END
/
GROUPS
END
END

The induced dipole of the chloride ion is around 5 debyes in the output file, which is far beyond the expected value(should not exceed 1 Debye, I think). I donot know if anything wrong in the code or the way I set up. Thanks in advance for your help!

Sincerely

Zhen
-----------------------------------------------------------------------
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