[gmx-developers] g_rms & -nofit
gmx3 at hotmail.com
Thu Aug 8 15:12:01 CEST 2002
>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.
The best way to do it according to me is an enum option:
-fit: all, translation or none
all might not be the best name, but I could not think of something better.
rotation is not a good name, because it seems like no translation fit is
Join the worlds largest e-mail service with MSN Hotmail.
More information about the gromacs.org_gmx-developers