[gmx-users] g_cluster -nofit

[Anton Feenstra]

Anton Feenstra wrote:
> 
> Hi,
> 
> I want to fit on a one group and calculate rms for another group in
> g_cluster. The way to do this is, first fit with trjconv, then run
> g_cluster -nofit on the 'fitted' trajectory. However, in my output
> to clusters.pdb the fitting groups are not all on top of each other.
> I checked with 'trjconv -f fit.xtc -o fit.pdb -dt 100' and the fitted
> trajectory is in fact fitted. Any idea's here?

I've checked the source, the problem is -nofit only turns off the rotational
fitting, it still does the translational fit (i.e. reset_x). Fix is in cvs.


-- 
Groetjes,

Anton
 _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
|             | "Check Your Input" (D. Van Der Spoel)                 |
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