[gmx-users] g_dipoles, a bug?

[xieyh at hkusua.hku.hk]

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?

Another question, if part of atoms are frozen in my system, which ensemble (NVT
or NPT) should be better?

Thanks a lot.


Xie Yinghong
Hong Kong Univ.