AMBER: Amber dipole printout.

From: Zhao, Zhen (zhaozh) <"Zhao,>
Date: Tue, 14 Oct 2008 13:25:40 -0400

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:

 ATOM 646

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!


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Received on Wed Oct 15 2008 - 05:11:11 PDT
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