[gmx-users] g_dipole ? =>salt-molecule => Does Gromacs consider counter ions?
David van der Spoel
spoel at xray.bmc.uu.se
Fri Oct 22 08:46:35 CEST 2010
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
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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