[gmx-users] g_dipoles, a bug?

[xieyh at hkusua.hku.hk]

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.
...


Xie Yinghong
Hong Kong Univ.



>> Dear users:
>> 
>> Who ever successfully applied "g_dipoles" program? I met a very strange
>problem
>> in my analysis.
>> 
>> I defined some dummy atoms (without mass and charge) in my simulated system,
in
>> principle, the total dipole for such dummy group should be zero owing to its
>> non-charge. However, when I used the g_dipoles to analyze, I found that the
>> dipole for dummy is far away from zero, I do not what is the reason. Any
>> suggestion?

>Are you using an index file? g_dipoles assumes numbers in index files
>are molecule numbers rather than atom numbers...