[gmx-users] g_dipole ? =>salt-molecule => Does Gromacs consider counter ions?
chihying2008 at gmail.com
Fri Oct 22 16:14:45 CEST 2010
Sorry, I ask the same question again because i am not a decent person in
If possible, someone can give me a quick answer while i am trying to get
understanding the source codes.
My basic understanding is that Gromacs has other approach of calculating
dipole moment instead of the following equation.
dipole moment = 48.0 sum of q_i x_i
x_i is the atomic position.
When I issued the command g_dipole,
the dialog poped out and asked me to select a group.
12. the rest of the salt-molecule except its counter ion
13. counter ions (CL-)
If I select #12, Gromacs will not consider counter ions to calculate the
dipole moment ???
Sorry for disturbing people in the Gromacs mailing list.
On 2010-10-22 00.49, Chih-Ying Lin wrote:
> When I issued the command g_dipole,
> the dialog poped out and asked me to select a group.
> 1. system
> 2. protein
> 11. solvent
> 12. the rest of the salt-molecule except its counter ion
> 13. counter ions (CL-)
> If I select #12, Gromacs will not consider counter ions to calculate the
> dipole moment ???
> Thank you
you should try to understand what is going on yourself rather than
sending many email to the mailing list. Please read the source code of
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