VMD-L Mailing List

From: Donovan B.T. (B.T.Donovan_at_soton.ac.uk)
Date: Thu Mar 24 2011 - 13:07:28 CDT

Getting measure dipole to work.

I have a membrane system with water and I want to select a region and compute the dipole moment at that region. For a test case I tried just a single lipid, where this is selected as follows:

>>set sel [atomselect top "resid 1"]
>>$sel get name

gives....

C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 O17......etc etc

now using
>>measure dipole $sel
0.0 0.0 0.0

and does this no matter what the molecule is including water. I'm not getting any measured vector for the measured dipole. It's probably something simple. Am I doing this the best way? I'm using the whole molecule as a test initially.

Thanks