[gmx-developers] g_rms & -nofit

[Anton Feenstra]

Hi All,


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?


-- 
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   |
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|  \__/  | "Just Because the Sun Wants a Place In the Sky" (F. Zappa)|
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