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.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
Received on Wed Oct 15 2008 - 05:11:11 PDT
