[gmx-users] g_dipoles questions
yesint4 at yahoo.com
Sun Dec 21 09:43:00 CET 2008
I have few questions about g_dipoles, which are not explained in the manual (these questions are probably mostly to developers):
1) What method is used to calculate the epsilon? Is there a reference which can be cited?
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? Is it possible to update the manual?
Thanks in advance!
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users