[gmx-users] g_dipoles questions

Semen Esilevsky yesint4 at yahoo.com
Wed Dec 24 14:20:26 CET 2008

Dear All,
I have few questions about g_dipoles, which are not explained in the manual:
1) What method is used to calculate the epsilon? Is there a reference which can be cited? Is it suitable for water solutions?
2) I can't figure out the purpose of the option -enx. When I supply edr file with this option the value of epsilon changes slightly and options -slab and -d stop working. Option -d makes no effect at all, the file dipdist.xvg does not appear.
With -slab the resulting file slab.xvg always contains zeros regardless
of the system. Without -enx these options work as expected. What is the reason of these weird side effects? Is this a bug or a feature?
3) Many options are undocumented at all (-adip, -dip3d, -cmap, -q, -slab). It is easy to deduce what -slab does, but what on earth is -adip or -cmap? 

Thanks in advance!


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