[gmx-users] Re: [gmx-developers] g_rms & -nofit

[Anton Feenstra]

Berk Hess wrote:
> 
> >
> >I noticed that g_rms -nofit still does a center of mass reset on
> >the coordinates. IMO that is not what you would expect, no fit is
> >no fit, and the coordinate reset is part of the fitting. I've hacked
> >a version for myself that has a -nofit which also disables the reset_x
> >calls, and a new hidden option -reset to turn the reset_x back on
> >if you need it.
> >
> >Any ideas on this?
> 
> I did this because I needed it.
> If you want to do it right you should make an enum option
> -fit: all, translation or none
> all is not such a good name, but I can't think of anything better at the
> moment.
> rotation or such makes it seem like no translational fit is performed.

An enum sounds like a good idea.

What about 'full', or 'rot+trans' (and then 'translation' and 'none')?

-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Vrije Universiteit Amsterdam |
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