[gmx-users] Re: [gmx-developers] g_rms & -nofit
Anton Feenstra
feenstra at chem.vu.nl
Thu Aug 8 15:09:47 CEST 2002
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 |
| |---- | De Boelelaan 1083 - 1081 HV Amsterdam - The Netherlands |
| |---- | Tel: +31 20 44 47608 - Fax: +31 20 44 47610 |
| ' __ | Feenstra at chem.vu.nl - http://www.chem.vu.nl/afdelingen/FAR|
| / \ |-----------------------------------------------------------|
| ( ) | Dept. of Biophysical Chemistry - University of Groningen |
| \__/ | Nijenborgh 4 - 9747 AG Groningen - The Netherlands |
| __ | Tel +31 50 363 4327 - Fax +31 50 363 4800 |
| / \ | K.A.Feenstra at chem.rug.nl - http://md.chem.rug.nl/~anton |
| ( ) |-----------------------------------------------------------|
| \__/ | "Just Because the Sun Wants a Place In the Sky" (F. Zappa)|
|________|___________________________________________________________|
More information about the gromacs.org_gmx-users
mailing list