[gmx-users] g_dipoles, a bug?

xieyh at hkusua.hku.hk xieyh at hkusua.hku.hk
Fri Apr 15 17:01:14 CEST 2005

Dear David:

I can not under that g_dipoles interpret the atoms numbers as molecule numbers.
For example, I have a system as the follows:
atom 1  ~100: my molecule
atom 101~120: dummy atoms
atom 121~500: water
When I use g_dipoles, I choose the group "101~120". Anything is wrong? Because
my result for dipole moment of dummy atoms is actually not equal to zero.


Xie Yinghong
Hong Kong Univ.

>On Fri, 2005-04-15 at 22:11 +0800, xieyh at hkusua.hku.hk wrote:
>> Dear Dr. David:
>> I am very sure that I used an index file to refer to the dummy atoms. 
>> g_dipoles -f full -s full -n index -o Mtot
>> and then chose the group only including dummy atom numbers.
>Yes, but g_dipoles interprets the atom numbers as molecule numbers. In
>other words you can only analyse complete molecules. And if they have no
>charge they won't have a dipole either.

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